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

C16H15FN2 — CID 82016482

IUPAC2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile
SMILESCc1ccc(C)c(CNc2ccc(F)cc2C#N)c1
InChIInChI=1S/C16H15FN2/c1-11-3-4-12(2)14(7-11)10-19-16-6-5-15(17)8-13(16)9-18/h3-8,19H,10H2,1-2H3
InChIKeyNVCDJHSHQKBLDK-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.93
Rot. Bonds3

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

2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile (PubChem CID 82016482) has the molecular formula C16H15FN2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile
PubChem CID82016482
Molecular FormulaC16H15FN2
Molecular Weight254.31 g/mol
Exact Mass254.12
IUPAC Name2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile
SMILESCc1ccc(C)c(CNc2ccc(F)cc2C#N)c1
InChIInChI=1S/C16H15FN2/c1-11-3-4-12(2)14(7-11)10-19-16-6-5-15(17)8-13(16)9-18/h3-8,19H,10H2,1-2H3
InChIKeyNVCDJHSHQKBLDK-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

5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
CID 79034337
N-[(2,5-dimethylphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768890
5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763
4-bromo-2-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 107797250
3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 79034004
2-[(2-bromo-5-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62307264
3-bromo-4-[(2,5-dimethylphenyl)methylamino]benzonitrile
CID 63443913
2-[(2-ethoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79033707
5-fluoro-2-(5-fluoro-2-methylanilino)benzonitrile
CID 63667159
5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile
CID 82014691
2-[(2-fluoro-4-methylanilino)methyl]benzonitrile
CID 28879330
2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760980

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile (CID 82016482) is 2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile is Cc1ccc(C)c(CNc2ccc(F)cc2C#N)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile?
The InChIKey is NVCDJHSHQKBLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2/c1-11-3-4-12(2)14(7-11)10-19-16-6-5-15(17)8-13(16)9-18/h3-8,19H,10H2,1-2H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile?
2-[(2,5-dimethylphenyl)methylamino]-5-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 2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 82016482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).