3,3-difluoro-3-(2-fluorophenyl)propanenitrile

C9H6F3N — CID 83855469

IUPAC3,3-difluoro-3-(2-fluorophenyl)propanenitrile
SMILESN#CCC(F)(F)c1ccccc1F
InChIInChI=1S/C9H6F3N/c10-8-4-2-1-3-7(8)9(11,12)5-6-13/h1-4H,5H2
InChIKeySHIHKBNUZNNNBR-UHFFFAOYSA-N
MW185.15 g/mol
LogP2.83
Rot. Bonds2

About 3,3-difluoro-3-(2-fluorophenyl)propanenitrile

3,3-difluoro-3-(2-fluorophenyl)propanenitrile (PubChem CID 83855469) has the molecular formula C9H6F3N and a molecular weight of 185.15 g/mol. Its IUPAC name is 3,3-difluoro-3-(2-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name3,3-difluoro-3-(2-fluorophenyl)propanenitrile
PubChem CID83855469
Molecular FormulaC9H6F3N
Molecular Weight185.15 g/mol
Exact Mass185.05
IUPAC Name3,3-difluoro-3-(2-fluorophenyl)propanenitrile
SMILESN#CCC(F)(F)c1ccccc1F
InChIInChI=1S/C9H6F3N/c10-8-4-2-1-3-7(8)9(11,12)5-6-13/h1-4H,5H2
InChIKeySHIHKBNUZNNNBR-UHFFFAOYSA-N
XLogP2.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.15
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzonitrile
CID 7505
Phenylacetonitrile
CID 8794
Phthalonitrile
CID 7042
Benzenepropanenitrile
CID 12581
m-Trifluoromethylphenylacetonitrile
CID 75360
p-Tolunitrile
CID 7724
2-Methylbenzonitrile
CID 10721
Cinnamonitrile
CID 1550846
Benzeneacetonitrile, 4-fluoro-
CID 68016
Benzenebutanenitrile
CID 74897
Malononitrile, benzylidene-
CID 17608
1,4-Dicyanobenzene
CID 12172

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-(2-fluorophenyl)propanenitrile?
The IUPAC name of 3,3-difluoro-3-(2-fluorophenyl)propanenitrile (CID 83855469) is 3,3-difluoro-3-(2-fluorophenyl)propanenitrile.
What is the SMILES notation for 3,3-difluoro-3-(2-fluorophenyl)propanenitrile?
The canonical SMILES for 3,3-difluoro-3-(2-fluorophenyl)propanenitrile is N#CCC(F)(F)c1ccccc1F.
What is the InChIKey of 3,3-difluoro-3-(2-fluorophenyl)propanenitrile?
The InChIKey is SHIHKBNUZNNNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N/c10-8-4-2-1-3-7(8)9(11,12)5-6-13/h1-4H,5H2.
What are the key properties of 3,3-difluoro-3-(2-fluorophenyl)propanenitrile?
3,3-difluoro-3-(2-fluorophenyl)propanenitrile has a molecular weight of 185.15 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-(2-fluorophenyl)propanenitrile is sourced from PubChem (CID 83855469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).