4-(difluoromethyl)benzonitrile

C8H5F2N — CID 15076546

IUPAC4-(difluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)F)cc1
InChIInChI=1S/C8H5F2N/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,8H
InChIKeyUCOIWMARNIAWRV-UHFFFAOYSA-N
MW153.13 g/mol
LogP2.50
Rot. Bonds1

About 4-(difluoromethyl)benzonitrile

4-(difluoromethyl)benzonitrile (PubChem CID 15076546) has the molecular formula C8H5F2N and a molecular weight of 153.13 g/mol. Its IUPAC name is 4-(difluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(difluoromethyl)benzonitrile
PubChem CID15076546
Molecular FormulaC8H5F2N
Molecular Weight153.13 g/mol
Exact Mass153.04
IUPAC Name4-(difluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)F)cc1
InChIInChI=1S/C8H5F2N/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,8H
InChIKeyUCOIWMARNIAWRV-UHFFFAOYSA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.13
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzonitrile
CID 7505
Phenylacetonitrile
CID 8794
Isophthalonitrile
CID 12276
Benzenepropanenitrile
CID 12581
3-Tolunitrile
CID 12104
m-Trifluoromethylphenylacetonitrile
CID 75360
p-Tolunitrile
CID 7724
Cinnamonitrile
CID 1550846
4-Isopropylbenzonitrile
CID 26289
Benzeneacetonitrile, 4-fluoro-
CID 68016
Malononitrile, benzylidene-
CID 17608
Benzenebutanenitrile
CID 74897

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)benzonitrile?
The IUPAC name of 4-(difluoromethyl)benzonitrile (CID 15076546) is 4-(difluoromethyl)benzonitrile.
What is the SMILES notation for 4-(difluoromethyl)benzonitrile?
The canonical SMILES for 4-(difluoromethyl)benzonitrile is N#Cc1ccc(C(F)F)cc1.
What is the InChIKey of 4-(difluoromethyl)benzonitrile?
The InChIKey is UCOIWMARNIAWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2N/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,8H.
What are the key properties of 4-(difluoromethyl)benzonitrile?
4-(difluoromethyl)benzonitrile has a molecular weight of 153.13 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)benzonitrile is sourced from PubChem (CID 15076546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).