2-(4,4,4-trifluorobutylsulfonyl)acetonitrile

C6H8F3NO2S — CID 86642970

IUPAC2-(4,4,4-trifluorobutylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C6H8F3NO2S/c7-6(8,9)2-1-4-13(11,12)5-3-10/h1-2,4-5H2
InChIKeyDLARNCNNNMZUIN-UHFFFAOYSA-N
MW215.20 g/mol
LogP1.27
Rot. Bonds4

About 2-(4,4,4-trifluorobutylsulfonyl)acetonitrile

2-(4,4,4-trifluorobutylsulfonyl)acetonitrile (PubChem CID 86642970) has the molecular formula C6H8F3NO2S and a molecular weight of 215.20 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylsulfonyl)acetonitrile
PubChem CID86642970
Molecular FormulaC6H8F3NO2S
Molecular Weight215.20 g/mol
Exact Mass215.02
IUPAC Name2-(4,4,4-trifluorobutylsulfonyl)acetonitrile
SMILESN#CCS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C6H8F3NO2S/c7-6(8,9)2-1-4-13(11,12)5-3-10/h1-2,4-5H2
InChIKeyDLARNCNNNMZUIN-UHFFFAOYSA-N
XLogP1.27
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Propane-1-sulfonyl)acetonitrile
CID 519441
2-(Butane-1-sulfonyl)acetonitrile
CID 20388026
(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)acetonitrile
CID 12590821
5,5,5-Trifluoro-2-(3,3,3-trifluoropropylsulfonyl)pentanenitrile
CID 16112874
2-(3,3,4,4,4-Pentafluoro-butane-1-sulfonyl)-4-trifluoromethylsulfanyl-butyronitrile
CID 52950736
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
5,5,5-Trifluoro-2-(3,3,4,4,4-pentafluorobutylsulfonyl)pentanenitrile
CID 57788411
2-(3-Fluoropropylsulfonyl)acetonitrile
CID 84652076
2-(2,2-Difluoropropylsulfonyl)acetonitrile
CID 84658888

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutylsulfonyl)acetonitrile?
The IUPAC name of 2-(4,4,4-trifluorobutylsulfonyl)acetonitrile (CID 86642970) is 2-(4,4,4-trifluorobutylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(4,4,4-trifluorobutylsulfonyl)acetonitrile?
The canonical SMILES for 2-(4,4,4-trifluorobutylsulfonyl)acetonitrile is N#CCS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutylsulfonyl)acetonitrile?
The InChIKey is DLARNCNNNMZUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO2S/c7-6(8,9)2-1-4-13(11,12)5-3-10/h1-2,4-5H2.
What are the key properties of 2-(4,4,4-trifluorobutylsulfonyl)acetonitrile?
2-(4,4,4-trifluorobutylsulfonyl)acetonitrile has a molecular weight of 215.20 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylsulfonyl)acetonitrile is sourced from PubChem (CID 86642970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).