4,4-difluoro-4-phenylbutanenitrile

C10H9F2N — CID 116840833

IUPAC4,4-difluoro-4-phenylbutanenitrile
SMILESN#CCCC(F)(F)c1ccccc1
InChIInChI=1S/C10H9F2N/c11-10(12,7-4-8-13)9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
InChIKeyOKTQEMCPPBUYLF-UHFFFAOYSA-N
MW181.19 g/mol
LogP3.08
Rot. Bonds3

About 4,4-difluoro-4-phenylbutanenitrile

4,4-difluoro-4-phenylbutanenitrile (PubChem CID 116840833) has the molecular formula C10H9F2N and a molecular weight of 181.19 g/mol. Its IUPAC name is 4,4-difluoro-4-phenylbutanenitrile.

Molecular Properties

Compound Name4,4-difluoro-4-phenylbutanenitrile
PubChem CID116840833
Molecular FormulaC10H9F2N
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name4,4-difluoro-4-phenylbutanenitrile
SMILESN#CCCC(F)(F)c1ccccc1
InChIInChI=1S/C10H9F2N/c11-10(12,7-4-8-13)9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
InChIKeyOKTQEMCPPBUYLF-UHFFFAOYSA-N
XLogP3.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 53.08
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
Diphenylacetonitrile
CID 6837
m-Trifluoromethylphenylacetonitrile
CID 75360
Cinnamonitrile
CID 1550846
p-Tolunitrile
CID 7724
2-Methylbenzonitrile
CID 10721
Benzeneacetonitrile, 4-fluoro-
CID 68016
Malononitrile, benzylidene-
CID 17608
Benzenebutanenitrile
CID 74897

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-4-phenylbutanenitrile?
The IUPAC name of 4,4-difluoro-4-phenylbutanenitrile (CID 116840833) is 4,4-difluoro-4-phenylbutanenitrile.
What is the SMILES notation for 4,4-difluoro-4-phenylbutanenitrile?
The canonical SMILES for 4,4-difluoro-4-phenylbutanenitrile is N#CCCC(F)(F)c1ccccc1.
What is the InChIKey of 4,4-difluoro-4-phenylbutanenitrile?
The InChIKey is OKTQEMCPPBUYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2N/c11-10(12,7-4-8-13)9-5-2-1-3-6-9/h1-3,5-6H,4,7H2.
What are the key properties of 4,4-difluoro-4-phenylbutanenitrile?
4,4-difluoro-4-phenylbutanenitrile has a molecular weight of 181.19 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-4-phenylbutanenitrile is sourced from PubChem (CID 116840833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).