2-(1,1-difluoropropylsulfonyl)acetonitrile

C5H7F2NO2S — CID 141474270

IUPAC2-(1,1-difluoropropylsulfonyl)acetonitrile
SMILESCCC(F)(F)S(=O)(=O)CC#N
InChIInChI=1S/C5H7F2NO2S/c1-2-5(6,7)11(9,10)4-3-8/h2,4H2,1H3
InChIKeyRJWDYRFAPOERBU-UHFFFAOYSA-N
MW183.18 g/mol
LogP0.93
Rot. Bonds3

About 2-(1,1-difluoropropylsulfonyl)acetonitrile

2-(1,1-difluoropropylsulfonyl)acetonitrile (PubChem CID 141474270) has the molecular formula C5H7F2NO2S and a molecular weight of 183.18 g/mol. Its IUPAC name is 2-(1,1-difluoropropylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(1,1-difluoropropylsulfonyl)acetonitrile
PubChem CID141474270
Molecular FormulaC5H7F2NO2S
Molecular Weight183.18 g/mol
Exact Mass183.02
IUPAC Name2-(1,1-difluoropropylsulfonyl)acetonitrile
SMILESCCC(F)(F)S(=O)(=O)CC#N
InChIInChI=1S/C5H7F2NO2S/c1-2-5(6,7)11(9,10)4-3-8/h2,4H2,1H3
InChIKeyRJWDYRFAPOERBU-UHFFFAOYSA-N
XLogP0.93
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 50.93
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
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-(3-Fluoropropylsulfonyl)acetonitrile
CID 84652076
2-(2,2-Difluoropropylsulfonyl)acetonitrile
CID 84658888
2-(3,3-Difluoropropylsulfonyl)acetonitrile
CID 84658889
2-(2,2,2-Trifluoroethylsulfonyl)acetonitrile
CID 84660829
(3,3,4,4,5,5,6,6,6-Nonafluorohexylsulfonyl)acetonitrile
CID 86642968

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoropropylsulfonyl)acetonitrile?
The IUPAC name of 2-(1,1-difluoropropylsulfonyl)acetonitrile (CID 141474270) is 2-(1,1-difluoropropylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(1,1-difluoropropylsulfonyl)acetonitrile?
The canonical SMILES for 2-(1,1-difluoropropylsulfonyl)acetonitrile is CCC(F)(F)S(=O)(=O)CC#N.
What is the InChIKey of 2-(1,1-difluoropropylsulfonyl)acetonitrile?
The InChIKey is RJWDYRFAPOERBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NO2S/c1-2-5(6,7)11(9,10)4-3-8/h2,4H2,1H3.
What are the key properties of 2-(1,1-difluoropropylsulfonyl)acetonitrile?
2-(1,1-difluoropropylsulfonyl)acetonitrile has a molecular weight of 183.18 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoropropylsulfonyl)acetonitrile is sourced from PubChem (CID 141474270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).