3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile

C15H10F3NO — CID 172990921

IUPAC3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile
SMILESCc1ccc(-c2cc(C#N)cc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C15H10F3NO/c1-10-2-4-12(5-3-10)13-6-11(9-19)7-14(8-13)20-15(16,17)18/h2-8H,1H3
InChIKeySVAFPIOAUCTKMM-UHFFFAOYSA-N
MW277.25 g/mol
LogP4.43
Rot. Bonds2

About 3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile

3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile (PubChem CID 172990921) has the molecular formula C15H10F3NO and a molecular weight of 277.25 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile
PubChem CID172990921
Molecular FormulaC15H10F3NO
Molecular Weight277.25 g/mol
Exact Mass277.07
IUPAC Name3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile
SMILESCc1ccc(-c2cc(C#N)cc(OC(F)(F)F)c2)cc1
InChIInChI=1S/C15H10F3NO/c1-10-2-4-12(5-3-10)13-6-11(9-19)7-14(8-13)20-15(16,17)18/h2-8H,1H3
InChIKeySVAFPIOAUCTKMM-UHFFFAOYSA-N
XLogP4.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932
3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 162396131
3-(2-methoxyphenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990900
1-ethynyl-3-(4-methoxyphenyl)-5-(trifluoromethoxy)benzene
CID 175670464
3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzonitrile
CID 134626602
3-methoxy-5-[2-(trifluoromethoxy)phenyl]benzonitrile
CID 172989952
3-bromo-5-(trifluoromethoxy)benzonitrile
CID 44717376
3-(3-chloro-2-fluorophenyl)-5-(trifluoromethoxy)benzonitrile
CID 172990949
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 145448501
3-[1-(cyclopropylmethyl)pyrazol-4-yl]-5-(trifluoromethoxy)benzonitrile
CID 172990967
(3E,7E)-3,7-bis[cyano-(3,5-dicyanophenyl)methylidene]-2-(4-methylphenyl)-6-[4-(trifluoromethoxy)phenyl]-s-indacene-1,5-dicarbonitrile
CID 167090896

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile?
The IUPAC name of 3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile (CID 172990921) is 3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile.
What is the SMILES notation for 3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile?
The canonical SMILES for 3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile is Cc1ccc(-c2cc(C#N)cc(OC(F)(F)F)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile?
The InChIKey is SVAFPIOAUCTKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO/c1-10-2-4-12(5-3-10)13-6-11(9-19)7-14(8-13)20-15(16,17)18/h2-8H,1H3.
What are the key properties of 3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile?
3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile has a molecular weight of 277.25 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(trifluoromethoxy)benzonitrile is sourced from PubChem (CID 172990921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).