2-(2,2-difluoroethyl)benzonitrile

C9H7F2N — CID 117276458

IUPAC2-(2,2-difluoroethyl)benzonitrile
SMILESN#Cc1ccccc1CC(F)F
InChIInChI=1S/C9H7F2N/c10-9(11)5-7-3-1-2-4-8(7)6-12/h1-4,9H,5H2
InChIKeyIMJKHPSVGSCGNP-UHFFFAOYSA-N
MW167.16 g/mol
LogP2.37
Rot. Bonds2

About 2-(2,2-difluoroethyl)benzonitrile

2-(2,2-difluoroethyl)benzonitrile (PubChem CID 117276458) has the molecular formula C9H7F2N and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)benzonitrile.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)benzonitrile
PubChem CID117276458
Molecular FormulaC9H7F2N
Molecular Weight167.16 g/mol
Exact Mass167.05
IUPAC Name2-(2,2-difluoroethyl)benzonitrile
SMILESN#Cc1ccccc1CC(F)F
InChIInChI=1S/C9H7F2N/c10-9(11)5-7-3-1-2-4-8(7)6-12/h1-4,9H,5H2
InChIKeyIMJKHPSVGSCGNP-UHFFFAOYSA-N
XLogP2.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
2-(2-amino-3-oxopropyl)benzonitrile
CID 89390391
2-(iodomethyl)benzonitrile
CID 64788563
2-bromo-3-(2-cyanophenyl)propanamide
CID 104513026
2-[[bis[(2-cyanophenyl)methyl]amino]methyl]benzonitrile
CID 123672442
2-(2-butylheptyl)benzonitrile
CID 91416269
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
2-(2-bromoethyl)benzonitrile
CID 57227888
2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile
CID 141010683
2-(difluoromethyl)benzonitrile
CID 57421356
2-(2-aminoethyl)benzonitrile;hydrochloride
CID 50999321
CID 143152957
CID 143152957

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)benzonitrile?
The IUPAC name of 2-(2,2-difluoroethyl)benzonitrile (CID 117276458) is 2-(2,2-difluoroethyl)benzonitrile.
What is the SMILES notation for 2-(2,2-difluoroethyl)benzonitrile?
The canonical SMILES for 2-(2,2-difluoroethyl)benzonitrile is N#Cc1ccccc1CC(F)F.
What is the InChIKey of 2-(2,2-difluoroethyl)benzonitrile?
The InChIKey is IMJKHPSVGSCGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2N/c10-9(11)5-7-3-1-2-4-8(7)6-12/h1-4,9H,5H2.
What are the key properties of 2-(2,2-difluoroethyl)benzonitrile?
2-(2,2-difluoroethyl)benzonitrile has a molecular weight of 167.16 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)benzonitrile is sourced from PubChem (CID 117276458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).