3,3-difluorobutanenitrile

C4H5F2N — CID 83855155

IUPAC3,3-difluorobutanenitrile
SMILESCC(F)(F)CC#N
InChIInChI=1S/C4H5F2N/c1-4(5,6)2-3-7/h2H2,1H3
InChIKeyNAEOILZKOCQRHE-UHFFFAOYSA-N
MW105.09 g/mol
LogP1.56
Rot. Bonds1

About 3,3-difluorobutanenitrile

3,3-difluorobutanenitrile (PubChem CID 83855155) has the molecular formula C4H5F2N and a molecular weight of 105.09 g/mol. Its IUPAC name is 3,3-difluorobutanenitrile.

Molecular Properties

Compound Name3,3-difluorobutanenitrile
PubChem CID83855155
Molecular FormulaC4H5F2N
Molecular Weight105.09 g/mol
Exact Mass105.04
IUPAC Name3,3-difluorobutanenitrile
SMILESCC(F)(F)CC#N
InChIInChI=1S/C4H5F2N/c1-4(5,6)2-3-7/h2H2,1H3
InChIKeyNAEOILZKOCQRHE-UHFFFAOYSA-N
XLogP1.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.09
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(1-cyano-2-methylpropan-2-yl)diazenyl]-3-methylbutanenitrile
CID 10219777
3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile
CID 169324247
4-amino-3,3-dimethylbutanenitrile
CID 82502374
2-fluoro-2-methylpropanenitrile
CID 10129896
2,3,3-trimethylpentanedinitrile
CID 20521420
propanedinitrile;1,1,1-trifluoropropane
CID 160734333
2-(2-fluoro-2-methylpropoxy)acetonitrile
CID 84648121
3-hydroxy-3-methylhexanenitrile
CID 11819094
(3S)-3-hydroxy-3-methylpent-4-enenitrile
CID 11491924
3-hydroxy-3-methylpent-4-enenitrile
CID 12522362
ethane;3-ethyl-3-methylhexanenitrile
CID 145394451
(2S)-2-amino-3-cyano-2-methylpropanoic acid
CID 45086571

Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutanenitrile?
The IUPAC name of 3,3-difluorobutanenitrile (CID 83855155) is 3,3-difluorobutanenitrile.
What is the SMILES notation for 3,3-difluorobutanenitrile?
The canonical SMILES for 3,3-difluorobutanenitrile is CC(F)(F)CC#N.
What is the InChIKey of 3,3-difluorobutanenitrile?
The InChIKey is NAEOILZKOCQRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2N/c1-4(5,6)2-3-7/h2H2,1H3.
What are the key properties of 3,3-difluorobutanenitrile?
3,3-difluorobutanenitrile has a molecular weight of 105.09 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutanenitrile is sourced from PubChem (CID 83855155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).