2-(1,1-difluoroethylsulfonyl)acetonitrile

C4H5F2NO2S — CID 141474602

IUPAC2-(1,1-difluoroethylsulfonyl)acetonitrile
SMILESCC(F)(F)S(=O)(=O)CC#N
InChIInChI=1S/C4H5F2NO2S/c1-4(5,6)10(8,9)3-2-7/h3H2,1H3
InChIKeyACFXSWABVMVBKG-UHFFFAOYSA-N
MW169.15 g/mol
LogP0.54
Rot. Bonds2

About 2-(1,1-difluoroethylsulfonyl)acetonitrile

2-(1,1-difluoroethylsulfonyl)acetonitrile (PubChem CID 141474602) has the molecular formula C4H5F2NO2S and a molecular weight of 169.15 g/mol. Its IUPAC name is 2-(1,1-difluoroethylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(1,1-difluoroethylsulfonyl)acetonitrile
PubChem CID141474602
Molecular FormulaC4H5F2NO2S
Molecular Weight169.15 g/mol
Exact Mass169.00
IUPAC Name2-(1,1-difluoroethylsulfonyl)acetonitrile
SMILESCC(F)(F)S(=O)(=O)CC#N
InChIInChI=1S/C4H5F2NO2S/c1-4(5,6)10(8,9)3-2-7/h3H2,1H3
InChIKeyACFXSWABVMVBKG-UHFFFAOYSA-N
XLogP0.54
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.15
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethylsulfonyl)acetonitrile?
The IUPAC name of 2-(1,1-difluoroethylsulfonyl)acetonitrile (CID 141474602) is 2-(1,1-difluoroethylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(1,1-difluoroethylsulfonyl)acetonitrile?
The canonical SMILES for 2-(1,1-difluoroethylsulfonyl)acetonitrile is CC(F)(F)S(=O)(=O)CC#N.
What is the InChIKey of 2-(1,1-difluoroethylsulfonyl)acetonitrile?
The InChIKey is ACFXSWABVMVBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2NO2S/c1-4(5,6)10(8,9)3-2-7/h3H2,1H3.
What are the key properties of 2-(1,1-difluoroethylsulfonyl)acetonitrile?
2-(1,1-difluoroethylsulfonyl)acetonitrile has a molecular weight of 169.15 g/mol, XLogP of 0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethylsulfonyl)acetonitrile is sourced from PubChem (CID 141474602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).