2-chloro-4-(2-fluorophenyl)benzonitrile

C13H7ClFN — CID 46314397

IUPAC2-chloro-4-(2-fluorophenyl)benzonitrile
SMILESN#Cc1ccc(-c2ccccc2F)cc1Cl
InChIInChI=1S/C13H7ClFN/c14-12-7-9(5-6-10(12)8-16)11-3-1-2-4-13(11)15/h1-7H
InChIKeyHTGUHXCRBBITLS-UHFFFAOYSA-N
MW231.66 g/mol
LogP4.02
Rot. Bonds1

About 2-chloro-4-(2-fluorophenyl)benzonitrile

2-chloro-4-(2-fluorophenyl)benzonitrile (PubChem CID 46314397) has the molecular formula C13H7ClFN and a molecular weight of 231.66 g/mol. Its IUPAC name is 2-chloro-4-(2-fluorophenyl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(2-fluorophenyl)benzonitrile
PubChem CID46314397
Molecular FormulaC13H7ClFN
Molecular Weight231.66 g/mol
Exact Mass231.03
IUPAC Name2-chloro-4-(2-fluorophenyl)benzonitrile
SMILESN#Cc1ccc(-c2ccccc2F)cc1Cl
InChIInChI=1S/C13H7ClFN/c14-12-7-9(5-6-10(12)8-16)11-3-1-2-4-13(11)15/h1-7H
InChIKeyHTGUHXCRBBITLS-UHFFFAOYSA-N
XLogP4.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-fluorophenyl)benzonitrile?
The IUPAC name of 2-chloro-4-(2-fluorophenyl)benzonitrile (CID 46314397) is 2-chloro-4-(2-fluorophenyl)benzonitrile.
What is the SMILES notation for 2-chloro-4-(2-fluorophenyl)benzonitrile?
The canonical SMILES for 2-chloro-4-(2-fluorophenyl)benzonitrile is N#Cc1ccc(-c2ccccc2F)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-fluorophenyl)benzonitrile?
The InChIKey is HTGUHXCRBBITLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFN/c14-12-7-9(5-6-10(12)8-16)11-3-1-2-4-13(11)15/h1-7H.
What are the key properties of 2-chloro-4-(2-fluorophenyl)benzonitrile?
2-chloro-4-(2-fluorophenyl)benzonitrile has a molecular weight of 231.66 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-fluorophenyl)benzonitrile is sourced from PubChem (CID 46314397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).