2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile

C15H10F3N — CID 134627253

IUPAC2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)ccc1C#N
InChIInChI=1S/C15H10F3N/c1-10-7-12(5-6-13(10)9-19)11-3-2-4-14(8-11)15(16,17)18/h2-8H,1H3
InChIKeyAPGHPLOTEUVQQI-UHFFFAOYSA-N
MW261.25 g/mol
LogP4.55
Rot. Bonds1

About 2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile

2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134627253) has the molecular formula C15H10F3N and a molecular weight of 261.25 g/mol. Its IUPAC name is 2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile
PubChem CID134627253
Molecular FormulaC15H10F3N
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Name2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)ccc1C#N
InChIInChI=1S/C15H10F3N/c1-10-7-12(5-6-13(10)9-19)11-3-2-4-14(8-11)15(16,17)18/h2-8H,1H3
InChIKeyAPGHPLOTEUVQQI-UHFFFAOYSA-N
XLogP4.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-4-[3-(trifluoromethyl)anilino]benzonitrile
CID 81278129
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
3-amino-2-[3-(trifluoromethyl)phenyl]benzonitrile
CID 134630743
4-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carbonitrile
CID 53254110
2-methoxy-1-methyl-4-[3-(trifluoromethyl)phenyl]benzene
CID 134627143
4-(4-aminophenyl)-2-methylbenzonitrile
CID 142273516
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
4-(4-hydroxy-3-methylphenyl)-2-methylbenzonitrile
CID 141464869
2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 172876886
4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 131743309
2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile
CID 58873357
4-[3-(trifluoromethyl)phenyl]aniline
CID 2760739

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile (CID 134627253) is 2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(-c2cccc(C(F)(F)F)c2)ccc1C#N.
What is the InChIKey of 2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is APGHPLOTEUVQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N/c1-10-7-12(5-6-13(10)9-19)11-3-2-4-14(8-11)15(16,17)18/h2-8H,1H3.
What are the key properties of 2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile?
2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 261.25 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134627253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).