2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile

C16H12FN3 — CID 114479886

IUPAC2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile
SMILESCc1cc(C#N)ccc1CNc1cccc(F)c1C#N
InChIInChI=1S/C16H12FN3/c1-11-7-12(8-18)5-6-13(11)10-20-16-4-2-3-15(17)14(16)9-19/h2-7,20H,10H2,1H3
InChIKeyPXFMUQBWDROTHB-UHFFFAOYSA-N
MW265.29 g/mol
LogP3.49
Rot. Bonds3

About 2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile

2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile (PubChem CID 114479886) has the molecular formula C16H12FN3 and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile
PubChem CID114479886
Molecular FormulaC16H12FN3
Molecular Weight265.29 g/mol
Exact Mass265.10
IUPAC Name2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile
SMILESCc1cc(C#N)ccc1CNc1cccc(F)c1C#N
InChIInChI=1S/C16H12FN3/c1-11-7-12(8-18)5-6-13(11)10-20-16-4-2-3-15(17)14(16)9-19/h2-7,20H,10H2,1H3
InChIKeyPXFMUQBWDROTHB-UHFFFAOYSA-N
XLogP3.49
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-cyano-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580666
4-[(2-chloro-6-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480866
4-[(4-chloro-2-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480034
2-fluoro-6-[(2-fluorophenyl)methylamino]benzonitrile
CID 43399512
2-[(4-bromo-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580240
3-methyl-4-[(2-propylanilino)methyl]benzonitrile
CID 114480098
2-[(2,5-dichlorophenyl)methylamino]-6-fluorobenzonitrile
CID 65316370
3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile
CID 114479610
3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 107114421
2-methyl-6-[(2,4,5-trimethylphenyl)methylamino]benzonitrile
CID 107803442
3-chloro-4-[(2-fluoroanilino)methyl]benzonitrile
CID 102663908
4-[(3-fluoro-5-methylanilino)methyl]-3-methylbenzonitrile
CID 114480505

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile (CID 114479886) is 2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile is Cc1cc(C#N)ccc1CNc1cccc(F)c1C#N.
What is the InChIKey of 2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile?
The InChIKey is PXFMUQBWDROTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3/c1-11-7-12(8-18)5-6-13(11)10-20-16-4-2-3-15(17)14(16)9-19/h2-7,20H,10H2,1H3.
What are the key properties of 2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile?
2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile has a molecular weight of 265.29 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 114479886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).