3-(4-chlorophenyl)-4-fluorobenzonitrile

C13H7ClFN — CID 82115906

IUPAC3-(4-chlorophenyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C13H7ClFN/c14-11-4-2-10(3-5-11)12-7-9(8-16)1-6-13(12)15/h1-7H
InChIKeyYBPSPSQFLNROBN-UHFFFAOYSA-N
MW231.66 g/mol
LogP4.02
Rot. Bonds1

About 3-(4-chlorophenyl)-4-fluorobenzonitrile

3-(4-chlorophenyl)-4-fluorobenzonitrile (PubChem CID 82115906) has the molecular formula C13H7ClFN and a molecular weight of 231.66 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-fluorobenzonitrile
PubChem CID82115906
Molecular FormulaC13H7ClFN
Molecular Weight231.66 g/mol
Exact Mass231.03
IUPAC Name3-(4-chlorophenyl)-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C13H7ClFN/c14-11-4-2-10(3-5-11)12-7-9(8-16)1-6-13(12)15/h1-7H
InChIKeyYBPSPSQFLNROBN-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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Related Compounds

4-fluoro-3-phenylbenzonitrile
CID 46314741
3-(3-chloro-5-fluorophenyl)-4-fluorobenzonitrile
CID 172915301
3-(3,5-dimethylphenyl)-4-fluorobenzonitrile
CID 82115047
4-fluoro-3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218907
4-(4-chlorophenyl)-3-formylbenzonitrile
CID 175454533
4-fluoro-3-(4-hydroxy-3-methoxyphenyl)benzonitrile
CID 53220839
4-fluoro-3-(2-fluoro-4-phenylphenyl)benzonitrile
CID 138498827
3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-4-fluorobenzonitrile
CID 125423721
5-(4-chlorophenyl)benzene-1,3-dicarbonitrile
CID 142726083
3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile
CID 172914863
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-fluorobenzonitrile
CID 134476233
3-[5-(2,6-diphenylpyrimidin-4-yl)-2-fluorophenyl]-4-fluorobenzonitrile
CID 138515632

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-fluorobenzonitrile?
The IUPAC name of 3-(4-chlorophenyl)-4-fluorobenzonitrile (CID 82115906) is 3-(4-chlorophenyl)-4-fluorobenzonitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-4-fluorobenzonitrile?
The canonical SMILES for 3-(4-chlorophenyl)-4-fluorobenzonitrile is N#Cc1ccc(F)c(-c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-fluorobenzonitrile?
The InChIKey is YBPSPSQFLNROBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFN/c14-11-4-2-10(3-5-11)12-7-9(8-16)1-6-13(12)15/h1-7H.
What are the key properties of 3-(4-chlorophenyl)-4-fluorobenzonitrile?
3-(4-chlorophenyl)-4-fluorobenzonitrile 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 3-(4-chlorophenyl)-4-fluorobenzonitrile is sourced from PubChem (CID 82115906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).