3-(3,5-dimethylphenyl)-4-fluorobenzonitrile

C15H12FN — CID 82115047

IUPAC3-(3,5-dimethylphenyl)-4-fluorobenzonitrile
SMILESCc1cc(C)cc(-c2cc(C#N)ccc2F)c1
InChIInChI=1S/C15H12FN/c1-10-5-11(2)7-13(6-10)14-8-12(9-17)3-4-15(14)16/h3-8H,1-2H3
InChIKeyCEBRPECHLIYYML-UHFFFAOYSA-N
MW225.27 g/mol
LogP3.98
Rot. Bonds1

About 3-(3,5-dimethylphenyl)-4-fluorobenzonitrile

3-(3,5-dimethylphenyl)-4-fluorobenzonitrile (PubChem CID 82115047) has the molecular formula C15H12FN and a molecular weight of 225.27 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-4-fluorobenzonitrile
PubChem CID82115047
Molecular FormulaC15H12FN
Molecular Weight225.27 g/mol
Exact Mass225.10
IUPAC Name3-(3,5-dimethylphenyl)-4-fluorobenzonitrile
SMILESCc1cc(C)cc(-c2cc(C#N)ccc2F)c1
InChIInChI=1S/C15H12FN/c1-10-5-11(2)7-13(6-10)14-8-12(9-17)3-4-15(14)16/h3-8H,1-2H3
InChIKeyCEBRPECHLIYYML-UHFFFAOYSA-N
XLogP3.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-chlorophenyl)-4-fluorobenzonitrile
CID 82115906
4-fluoro-3-phenylbenzonitrile
CID 46314741
3-(3-chloro-5-fluorophenyl)-4-fluorobenzonitrile
CID 172915301
4-fluoro-3-(3-hydroxy-4-methylphenyl)benzonitrile
CID 53218907
4-fluoro-3-methylbenzonitrile
CID 2779180
4-fluoro-3-(4-hydroxy-3-methoxyphenyl)benzonitrile
CID 53220839
3-(4-chloro-2-fluorophenyl)-4-methylbenzonitrile
CID 172914863
4-(2-fluoro-4-methylphenyl)benzonitrile
CID 18724351
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-fluorobenzonitrile
CID 134476233
4-fluoro-3-(2-fluoro-4-phenylphenyl)benzonitrile
CID 138498827
3-(5-bromo-2-fluorophenyl)-5-methylaniline
CID 107579592
1-fluoro-4-methyl-2-[3-methyl-5-(trifluoromethyl)phenyl]benzene
CID 152897168

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-4-fluorobenzonitrile?
The IUPAC name of 3-(3,5-dimethylphenyl)-4-fluorobenzonitrile (CID 82115047) is 3-(3,5-dimethylphenyl)-4-fluorobenzonitrile.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-4-fluorobenzonitrile?
The canonical SMILES for 3-(3,5-dimethylphenyl)-4-fluorobenzonitrile is Cc1cc(C)cc(-c2cc(C#N)ccc2F)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-4-fluorobenzonitrile?
The InChIKey is CEBRPECHLIYYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN/c1-10-5-11(2)7-13(6-10)14-8-12(9-17)3-4-15(14)16/h3-8H,1-2H3.
What are the key properties of 3-(3,5-dimethylphenyl)-4-fluorobenzonitrile?
3-(3,5-dimethylphenyl)-4-fluorobenzonitrile has a molecular weight of 225.27 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-4-fluorobenzonitrile is sourced from PubChem (CID 82115047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).