| Package ID: 2924 | |
| Force-field: OPLS-AA | Code: Gromacs | |
| Created by | Bogdan Iorga (biorga) |
| Created at | 2016-09-03 23:10:54 |
| Modified at | 2016-09-03 23:10:54 |
Abstract | |
| The topology was generated using MOL2FF. | |
Chemical structure |
|
General view |
Detailed view
|
References |
|
No citations associated with these parameters. | |
These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).
All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.
Score 1/5 "These parameters are not validated yet"
Computed validation values
| Type | Description | Hash (SHA1) |
|---|---|---|
| Topology | V91-fluorotrichloromethane.itp | 5ec9712647e830ee627163db65deca53ecb0156b |
| Structure | V91-fluorotrichloromethane.pdb | 406328fe1ba3c0f9d2ce61a38f5579bace189f68 |
Compound details |
|
| Ligand code | UNL |
| Molecule identifier | E2E5C393C69C374F |
| Displayed name | trichloro-fluoromethane |
| Canonical IUPAC name | tris(chloranyl)-fluoranyl-methane |
| Formula | CCl3F |
| Molecular weight | 137.37 |
| Charge | 0 |
| Number of atoms | 5 |
| SMILES | ClC(Cl)(Cl)F |
| PubChem CID | 6389 |
| CAS RN | 75-69-4 |
| Other names | trichloro-fluoromethane • trichloro-fluoro-methane • 79620-41-0 • 83589-40-6 • 91315-61-6 • 62185-70-0 • 75-69-4 • CCRIS 604 • CFC 11 • CFC-11 • Caswell No. 878 • Chladone 11 • Daiflon 11 • Daiflon S 1 • Dymel 11 • EINECS 200-892-3 • EPA Pesticide Chemical Code 000013 • Electro-CF 11 • Eskimon 11 • F 11 • F 11 (halocarbon) • F 11B • F-11 • FC 11 • FC 11 (halocarbon) • FKW 11 • FREON 11 • Fluon 11 • Fluorocarbon 11 • Fluorocarbon No. 11 • Fluorochloroform • Fluorotrichloromethane • Fluorotrojchlorometan [Polish] • Freon 11A • Freon 11B • Freon HE • Freon MF • Frigen 11 • Frigen 11A • Frigen S 11 • Genetron 11 • Genetron 11SBA • HSDB 138 • Halocarbon 11 • Halon 11 • Isceon 131 • Isotron 11 • Kaltron 11 • Khladon 11 • Ledon 11 • Methane, fluorotrichloro- • Methane, trichlorofluoro- • Monofluorotrichloromethane • NCI-C04637 • Propellant 11 • R 11 • R 11 (refrigerant) • RCRA waste no. U121 • Refrigerant 11 • Refrigerant R 11 • Trichlorofluorocarbon • Trichlorofluoromethane • Trichloromethyl fluoride • Trichloromonofluoromethane • Ucon flurocarbon 11 • Ucon refrigerant 11 • 48541_SUPELCO • InChI=1/CCl3F/c2-1(3,4) • trichloro(fluoro)methane • CFCl3 • D06220 • NCGC00091043-01 • Freon 11 (TN) • 254991_ALDRICH • Trichloromonofluoromethane (NF) • 4-01-00-00054 (Beilstein Handbook Reference) • Algofrene type 1 • Arcton 11 • Arcton 9 • BRN 1732469 |
License |
||
| Type | CC BY-SA – Creative Commons Attribution-Share Alike License | |
| Name | Bogdan I. Iorga | |
| (hidden) | ||
| Source | MOL2FF (http://mol2ff.icsn.cnrs-gif.fr) |
Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037
"Jesus Built My Hotrod" (Ministry)
