2,2-difluoro-3-oxobutanenitrile

C4H3F2NO — CID 141364728

IUPAC2,2-difluoro-3-oxobutanenitrile
SMILESCC(=O)C(F)(F)C#N
InChIInChI=1S/C4H3F2NO/c1-3(8)4(5,6)2-7/h1H3
InChIKeyBBLVKZDUIXNROE-UHFFFAOYSA-N
MW119.07 g/mol
LogP0.73
Rot. Bonds1

About 2,2-difluoro-3-oxobutanenitrile

2,2-difluoro-3-oxobutanenitrile (PubChem CID 141364728) has the molecular formula C4H3F2NO and a molecular weight of 119.07 g/mol. Its IUPAC name is 2,2-difluoro-3-oxobutanenitrile.

Molecular Properties

Compound Name2,2-difluoro-3-oxobutanenitrile
PubChem CID141364728
Molecular FormulaC4H3F2NO
Molecular Weight119.07 g/mol
Exact Mass119.02
IUPAC Name2,2-difluoro-3-oxobutanenitrile
SMILESCC(=O)C(F)(F)C#N
InChIInChI=1S/C4H3F2NO/c1-3(8)4(5,6)2-7/h1H3
InChIKeyBBLVKZDUIXNROE-UHFFFAOYSA-N
XLogP0.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.07
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methanol;1,1,1-trifluoropropan-2-one
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2,2-bis(2-methylprop-2-enoyl)propanedinitrile
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2-cyano-2,2-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 130612693
2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile
CID 102048810
acetonitrile;bis(2,2,2-trifluoroacetic acid)
CID 162064133
2-ethyl-2-methyl-3-oxobutanenitrile
CID 65393177
acetonitrile;methanol;2,2,2-trifluoroacetic acid;hydrate
CID 173127305
bis(acetonitrile);bis(propan-2-one)
CID 163880321
cyanic acid;propan-2-one
CID 141158454
2-fluoro-2-methylpropanenitrile
CID 10129896
acetic acid;acetonitrile;formaldehyde
CID 174459344
2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 58879046

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-oxobutanenitrile?
The IUPAC name of 2,2-difluoro-3-oxobutanenitrile (CID 141364728) is 2,2-difluoro-3-oxobutanenitrile.
What is the SMILES notation for 2,2-difluoro-3-oxobutanenitrile?
The canonical SMILES for 2,2-difluoro-3-oxobutanenitrile is CC(=O)C(F)(F)C#N.
What is the InChIKey of 2,2-difluoro-3-oxobutanenitrile?
The InChIKey is BBLVKZDUIXNROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F2NO/c1-3(8)4(5,6)2-7/h1H3.
What are the key properties of 2,2-difluoro-3-oxobutanenitrile?
2,2-difluoro-3-oxobutanenitrile has a molecular weight of 119.07 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-oxobutanenitrile is sourced from PubChem (CID 141364728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).