3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile

C14H9ClFN — CID 172914863

IUPAC3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1ccc(Cl)cc1F
InChIInChI=1S/C14H9ClFN/c1-9-2-3-10(8-17)6-13(9)12-5-4-11(15)7-14(12)16/h2-7H,1H3
InChIKeyXMHBSGYAJKJEDR-UHFFFAOYSA-N
MW245.68 g/mol
LogP4.33
Rot. Bonds1

About 3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile

3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile (PubChem CID 172914863) has the molecular formula C14H9ClFN and a molecular weight of 245.68 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile
PubChem CID172914863
Molecular FormulaC14H9ClFN
Molecular Weight245.68 g/mol
Exact Mass245.04
IUPAC Name3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1-c1ccc(Cl)cc1F
InChIInChI=1S/C14H9ClFN/c1-9-2-3-10(8-17)6-13(9)12-5-4-11(15)7-14(12)16/h2-7H,1H3
InChIKeyXMHBSGYAJKJEDR-UHFFFAOYSA-N
XLogP4.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-fluoro-4-methoxyphenyl)-4-methylbenzonitrile
CID 172914864
4-fluoro-3-methylbenzonitrile
CID 2779180
4-chloro-3-(2,4-difluorophenyl)benzonitrile
CID 172914923
3-(4-chlorophenyl)-4-fluorobenzonitrile
CID 82115906
5-chloro-N-(4-cyano-2-fluorophenyl)-2-methylbenzamide
CID 115532718
4-(2-chloro-3-fluorophenyl)-3-fluorobenzonitrile
CID 142565604
4-fluoro-3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218907
6-(5-chloro-2-methylphenyl)pyridine-3-carbonitrile
CID 82391149
3-(3,5-dimethylphenyl)-4-fluorobenzonitrile
CID 82115047
2-(5-chloro-2-methylphenyl)-4-fluoro-1-methylbenzene
CID 129059245
4-[(4-chloro-2-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480034
3-(3-chloro-5-fluorophenyl)-4-fluorobenzonitrile
CID 172915301

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile (CID 172914863) is 3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile is Cc1ccc(C#N)cc1-c1ccc(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile?
The InChIKey is XMHBSGYAJKJEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFN/c1-9-2-3-10(8-17)6-13(9)12-5-4-11(15)7-14(12)16/h2-7H,1H3.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile?
3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile has a molecular weight of 245.68 g/mol, XLogP of 4.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile is sourced from PubChem (CID 172914863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).