3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile

C11H7F3N2O — CID 171031340

IUPAC3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
SMILESCOc1c(C#N)ccc(C(F)(F)F)c1CC#N
InChIInChI=1S/C11H7F3N2O/c1-17-10-7(6-16)2-3-9(11(12,13)14)8(10)4-5-15/h2-3H,4H2,1H3
InChIKeyIALZCMBILQCRTI-UHFFFAOYSA-N
MW240.18 g/mol
LogP2.65
Rot. Bonds2

About 3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile

3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile (PubChem CID 171031340) has the molecular formula C11H7F3N2O and a molecular weight of 240.18 g/mol. Its IUPAC name is 3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
PubChem CID171031340
Molecular FormulaC11H7F3N2O
Molecular Weight240.18 g/mol
Exact Mass240.05
IUPAC Name3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile
SMILESCOc1c(C#N)ccc(C(F)(F)F)c1CC#N
InChIInChI=1S/C11H7F3N2O/c1-17-10-7(6-16)2-3-9(11(12,13)14)8(10)4-5-15/h2-3H,4H2,1H3
InChIKeyIALZCMBILQCRTI-UHFFFAOYSA-N
XLogP2.65
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.18
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)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

2,3-dimethoxy-4-(trifluoromethyl)benzonitrile
CID 117333541
2-(cyanomethyl)-3-methyl-4-(trifluoromethyl)benzonitrile
CID 170995858
ethyl 2-[3-cyano-2-methoxy-6-(trifluoromethyl)phenyl]acetate
CID 134655126
2-(cyanomethyl)-3-methoxy-4-methylbenzonitrile
CID 171027165
4-amino-2-(cyanomethyl)-3-methoxybenzonitrile
CID 171013511
4-(cyanomethyl)-2-methoxy-5-(trifluoromethyl)benzonitrile
CID 171031351
2-[2-(trifluoromethyl)naphthalen-1-yl]acetonitrile
CID 119014714
1,5-dimethoxynaphthalene-2,6-dicarbonitrile
CID 169050323
2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile
CID 86065154
methyl 2-(bromomethyl)-6-cyano-3-(trifluoromethyl)benzoate
CID 134646028
2-[2-chloro-3-fluoro-6-(trifluoromethyl)phenyl]acetonitrile
CID 171008918
3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile
CID 119020343

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile (CID 171031340) is 3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile is COc1c(C#N)ccc(C(F)(F)F)c1CC#N.
What is the InChIKey of 3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile?
The InChIKey is IALZCMBILQCRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O/c1-17-10-7(6-16)2-3-9(11(12,13)14)8(10)4-5-15/h2-3H,4H2,1H3.
What are the key properties of 3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile?
3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile has a molecular weight of 240.18 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-2-methoxy-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171031340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).