2-(2,2,2-trifluoroethylsulfonyl)acetonitrile

C4H4F3NO2S — CID 84660829

IUPAC2-(2,2,2-trifluoroethylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C4H4F3NO2S/c5-4(6,7)3-11(9,10)2-1-8/h2-3H2
InChIKeyMXHCAIPQUHAXIB-UHFFFAOYSA-N
MW187.14 g/mol
LogP0.49
Rot. Bonds2

About 2-(2,2,2-trifluoroethylsulfonyl)acetonitrile

2-(2,2,2-trifluoroethylsulfonyl)acetonitrile (PubChem CID 84660829) has the molecular formula C4H4F3NO2S and a molecular weight of 187.14 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylsulfonyl)acetonitrile
PubChem CID84660829
Molecular FormulaC4H4F3NO2S
Molecular Weight187.14 g/mol
Exact Mass186.99
IUPAC Name2-(2,2,2-trifluoroethylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C4H4F3NO2S/c5-4(6,7)3-11(9,10)2-1-8/h2-3H2
InChIKeyMXHCAIPQUHAXIB-UHFFFAOYSA-N
XLogP0.49
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.14
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Acetonitrile, [(trifluoromethyl)sulfonyl]-
CID 4366404
(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)acetonitrile
CID 12590821
2-(3,3,3-Trifluoropropylsulfonyl)acetonitrile
CID 57425671
(3,3,4,4,4-Pentafluorobutylsulfonyl)acetonitrile
CID 57425691
(3,3,4,4,5,5,5-Heptafluoro-pentane-1-sulfonyl)-acetonitrile
CID 57425695
2-(3,3,3-Trifluoropropylsulfonyl)propionitrile
CID 57788363
2-(2-Fluoroethylsulfonyl)acetonitrile
CID 84649488
2-(2,2-Difluoropropylsulfonyl)acetonitrile
CID 84658888
2-(3,3-Difluoropropylsulfonyl)acetonitrile
CID 84658889
(4,4,4-Trifluorobutylsulfonyl)acetonitrile
CID 86642970
(2-Trifluoromethylsulfanyl-ethanesulfonyl)-acetonitrile
CID 86673275
(3-(Trifluoromethyl)-3,4,4,4-tetrafluorobutylsulfonyl)acetonitrile
CID 86761604

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylsulfonyl)acetonitrile?
The IUPAC name of 2-(2,2,2-trifluoroethylsulfonyl)acetonitrile (CID 84660829) is 2-(2,2,2-trifluoroethylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(2,2,2-trifluoroethylsulfonyl)acetonitrile?
The canonical SMILES for 2-(2,2,2-trifluoroethylsulfonyl)acetonitrile is N#CCS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethylsulfonyl)acetonitrile?
The InChIKey is MXHCAIPQUHAXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3NO2S/c5-4(6,7)3-11(9,10)2-1-8/h2-3H2.
What are the key properties of 2-(2,2,2-trifluoroethylsulfonyl)acetonitrile?
2-(2,2,2-trifluoroethylsulfonyl)acetonitrile has a molecular weight of 187.14 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylsulfonyl)acetonitrile is sourced from PubChem (CID 84660829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).