5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile

C15H12ClFN2 — CID 106862578

IUPAC5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile
SMILESCc1ccc(CNc2ccc(F)c(C#N)c2)c(Cl)c1
InChIInChI=1S/C15H12ClFN2/c1-10-2-3-11(14(16)6-10)9-19-13-4-5-15(17)12(7-13)8-18/h2-7,19H,9H2,1H3
InChIKeyXAYSUCLRZJVJPB-UHFFFAOYSA-N
MW274.73 g/mol
LogP4.27
Rot. Bonds3

About 5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile

5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile (PubChem CID 106862578) has the molecular formula C15H12ClFN2 and a molecular weight of 274.73 g/mol. Its IUPAC name is 5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile
PubChem CID106862578
Molecular FormulaC15H12ClFN2
Molecular Weight274.73 g/mol
Exact Mass274.07
IUPAC Name5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile
SMILESCc1ccc(CNc2ccc(F)c(C#N)c2)c(Cl)c1
InChIInChI=1S/C15H12ClFN2/c1-10-2-3-11(14(16)6-10)9-19-13-4-5-15(17)12(7-13)8-18/h2-7,19H,9H2,1H3
InChIKeyXAYSUCLRZJVJPB-UHFFFAOYSA-N
XLogP4.27
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.73
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-[(2,4-dimethylphenyl)methylamino]benzonitrile
CID 43686808
3,5-dichloro-N-[(2-chloro-4-methylphenyl)methyl]-4-fluoroaniline
CID 107573899
3-chloro-4-[(2-fluoro-5-methylanilino)methyl]benzonitrile
CID 102663988
3-chloro-N-[(2-chloro-4-methylphenyl)methyl]-5-fluoroaniline
CID 107364998
2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 62318189
5-[(2-chloro-5-nitrophenyl)methylamino]-2-fluorobenzonitrile
CID 62316794
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726
4-bromo-2-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107797851
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
CID 79604848
4-bromo-3-chloro-N-[(2-chloro-4-methylphenyl)methyl]aniline
CID 107619896
5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
CID 55057627

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile?
The IUPAC name of 5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile (CID 106862578) is 5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile is Cc1ccc(CNc2ccc(F)c(C#N)c2)c(Cl)c1.
What is the InChIKey of 5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile?
The InChIKey is XAYSUCLRZJVJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2/c1-10-2-3-11(14(16)6-10)9-19-13-4-5-15(17)12(7-13)8-18/h2-7,19H,9H2,1H3.
What are the key properties of 5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile?
5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile has a molecular weight of 274.73 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-methylphenyl)methylamino]-2-fluorobenzonitrile is sourced from PubChem (CID 106862578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).