5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile

C16H15FN2 — CID 55057627

IUPAC5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
SMILESCc1ccc(CNc2ccc(F)c(C#N)c2)cc1C
InChIInChI=1S/C16H15FN2/c1-11-3-4-13(7-12(11)2)10-19-15-5-6-16(17)14(8-15)9-18/h3-8,19H,10H2,1-2H3
InChIKeyGNTSAKAYIPGFGC-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.93
Rot. Bonds3

About 5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile

5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile (PubChem CID 55057627) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
PubChem CID55057627
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
SMILESCc1ccc(CNc2ccc(F)c(C#N)c2)cc1C
InChIInChI=1S/C16H15FN2/c1-11-3-4-13(7-12(11)2)10-19-15-5-6-16(17)14(8-15)9-18/h3-8,19H,10H2,1-2H3
InChIKeyGNTSAKAYIPGFGC-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

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Related Compounds

2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 66473027
5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 103756678
2-fluoro-5-[(4-methyl-3-nitroanilino)methyl]benzonitrile
CID 107936143
N-[(3,4-dimethylphenyl)methyl]-3-fluoro-4-methylaniline
CID 43764440
N-(3-cyano-4-fluorophenyl)-2-(3,4-dimethylphenyl)acetamide
CID 62551789
5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile
CID 55057823
4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid
CID 106699964
5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756629
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
N-[(3-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 81144106

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile?
The IUPAC name of 5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile (CID 55057627) is 5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile is Cc1ccc(CNc2ccc(F)c(C#N)c2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile?
The InChIKey is GNTSAKAYIPGFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2/c1-11-3-4-13(7-12(11)2)10-19-15-5-6-16(17)14(8-15)9-18/h3-8,19H,10H2,1-2H3.
What are the key properties of 5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile?
5-[(3,4-dimethylphenyl)methylamino]-2-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 5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile is sourced from PubChem (CID 55057627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).