Package name: 2,2,2-TRIFLUOROETHANOL

Package ID: 1344
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:07:03
Modified at 2016-09-03 23:07:03

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

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.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:07:03 | Modified at 2016-10-29 12:07:06 | [download zip]
Type Description Hash (SHA1)
Topology ETF.itp b98ef1fed53ca97eadd1ad0a2be89a3971f5cd4f
Structure ETF.pdb 8ec0696e1179440d320bb7cc6a50e5e436cc9905

Compound details
Ligand code ETF
Molecule identifier CBFB3447A8B9386A
Displayed name 2,2,2-TRIFLUOROETHANOL
Canonical IUPAC name 2,2,2-tris(fluoranyl)ethanol
Formula C2H3F3O
Molecular weight 100.04
Charge 0
Number of atoms 9
SMILES C(F)(F)(F)CO
PubChem CID 6409
CAS RN 75-89-8
Other names 2,2,2-TRIFLUOROETHANOL • 75-89-8 • InChI=1/C2H3F3O/c3-2(4,5)1-6/h6H,1H • 91683_FLUKA • ETF • 96924_FLUKA • .beta.,.beta.,.beta.-Trifluoroethyl alcohol • 2,2,2-Trifluoroethyl alcohol • Ethanol, 2,2,2-trifluoro- • Fluorinol 85 • NSC451 • TFE • WLN: Q1XFFF • TBB000650 • CHEBI:42330 • CF3CH2OH • ZINC03860799 • 326747_SIAL • Trifluoroethyl alcohol • 4-01-00-01370 (Beilstein Handbook Reference) • AI3-25486 • BRN 1733203 • EINECS 200-913-6 • NSC 451 • Trifluoroethanol • beta,beta,beta-Trifluoroethyl alcohol • T63002_ALDRICH • ETHANOL,2,2,2-TRIFLUORO

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

Ligandbook is described in

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

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