4-(1,1-difluoroethyl)benzonitrile

C9H7F2N — CID 67181521

IUPAC4-(1,1-difluoroethyl)benzonitrile
SMILESCC(F)(F)c1ccc(C#N)cc1
InChIInChI=1S/C9H7F2N/c1-9(10,11)8-4-2-7(6-12)3-5-8/h2-5H,1H3
InChIKeyUNMRXWBCQGIBQE-UHFFFAOYSA-N
MW167.16 g/mol
LogP2.67
Rot. Bonds1

About 4-(1,1-difluoroethyl)benzonitrile

4-(1,1-difluoroethyl)benzonitrile (PubChem CID 67181521) has the molecular formula C9H7F2N and a molecular weight of 167.16 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)benzonitrile
PubChem CID67181521
Molecular FormulaC9H7F2N
Molecular Weight167.16 g/mol
Exact Mass167.05
IUPAC Name4-(1,1-difluoroethyl)benzonitrile
SMILESCC(F)(F)c1ccc(C#N)cc1
InChIInChI=1S/C9H7F2N/c1-9(10,11)8-4-2-7(6-12)3-5-8/h2-5H,1H3
InChIKeyUNMRXWBCQGIBQE-UHFFFAOYSA-N
XLogP2.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
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4-(2-chloropropan-2-yl)benzonitrile
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4-(N-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-4-cyanoanilino)benzonitrile
CID 102267120
4-(2-methylbutan-2-yl)benzonitrile
CID 20726493
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
4-(2-methyl-3-oxobutan-2-yl)benzonitrile
CID 53344188
4-[1,1,2,2,3,4,4,4-octafluoro-3-(trifluoromethyl)butyl]benzonitrile
CID 139653198
2-(4-cyanophenyl)-2-methylpropanoyl chloride
CID 117047662
4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile
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CID 11513906

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)benzonitrile?
The IUPAC name of 4-(1,1-difluoroethyl)benzonitrile (CID 67181521) is 4-(1,1-difluoroethyl)benzonitrile.
What is the SMILES notation for 4-(1,1-difluoroethyl)benzonitrile?
The canonical SMILES for 4-(1,1-difluoroethyl)benzonitrile is CC(F)(F)c1ccc(C#N)cc1.
What is the InChIKey of 4-(1,1-difluoroethyl)benzonitrile?
The InChIKey is UNMRXWBCQGIBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N/c1-9(10,11)8-4-2-7(6-12)3-5-8/h2-5H,1H3.
What are the key properties of 4-(1,1-difluoroethyl)benzonitrile?
4-(1,1-difluoroethyl)benzonitrile has a molecular weight of 167.16 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)benzonitrile is sourced from PubChem (CID 67181521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).