4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile

C16H15FN2 — CID 81333601

IUPAC4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile
SMILESCc1cccc(C)c1CNc1ccc(C#N)cc1F
InChIInChI=1S/C16H15FN2/c1-11-4-3-5-12(2)14(11)10-19-16-7-6-13(9-18)8-15(16)17/h3-8,19H,10H2,1-2H3
InChIKeyAPSDHSHKRZDVFU-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.93
Rot. Bonds3

About 4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile

4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile (PubChem CID 81333601) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile
PubChem CID81333601
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile
SMILESCc1cccc(C)c1CNc1ccc(C#N)cc1F
InChIInChI=1S/C16H15FN2/c1-11-4-3-5-12(2)14(11)10-19-16-7-6-13(9-18)8-15(16)17/h3-8,19H,10H2,1-2H3
InChIKeyAPSDHSHKRZDVFU-UHFFFAOYSA-N
XLogP3.93
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile 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

4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037497
4-[(4-chloro-2-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480034
4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
CID 83089078
4-[(2,5-difluoro-4-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107039079
2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile
CID 107106233
4-[(2,6-dimethylphenyl)methoxy]-3-fluorobenzonitrile
CID 103792189
3-[(2,6-dimethylanilino)methyl]-4-fluorobenzonitrile
CID 62331907
3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
CID 43728298
4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile
CID 154848463
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 60988142
1-(2-amino-4-cyanophenyl)-3-[(2,6-dimethylphenyl)methyl]urea
CID 143443807

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile (CID 81333601) is 4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile is Cc1cccc(C)c1CNc1ccc(C#N)cc1F.
What is the InChIKey of 4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile?
The InChIKey is APSDHSHKRZDVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2/c1-11-4-3-5-12(2)14(11)10-19-16-7-6-13(9-18)8-15(16)17/h3-8,19H,10H2,1-2H3.
What are the key properties of 4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile?
4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile has a molecular weight of 254.31 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 81333601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).