2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile

C16H12FN3 — CID 107880704

IUPAC2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile
SMILESCc1cccc(NCc2ccc(F)c(C#N)c2)c1C#N
InChIInChI=1S/C16H12FN3/c1-11-3-2-4-16(14(11)9-19)20-10-12-5-6-15(17)13(7-12)8-18/h2-7,20H,10H2,1H3
InChIKeySXBGEFUWKBKWEJ-UHFFFAOYSA-N
MW265.29 g/mol
LogP3.49
Rot. Bonds3

About 2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile

2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile (PubChem CID 107880704) has the molecular formula C16H12FN3 and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile
PubChem CID107880704
Molecular FormulaC16H12FN3
Molecular Weight265.29 g/mol
Exact Mass265.10
IUPAC Name2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile
SMILESCc1cccc(NCc2ccc(F)c(C#N)c2)c1C#N
InChIInChI=1S/C16H12FN3/c1-11-3-2-4-16(14(11)9-19)20-10-12-5-6-15(17)13(7-12)8-18/h2-7,20H,10H2,1H3
InChIKeySXBGEFUWKBKWEJ-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-[(4-fluoro-3-methylphenyl)methylamino]-6-methylbenzonitrile
CID 107803347
2-[(3,5-difluorophenyl)methylamino]-6-methylbenzonitrile
CID 107802943
2-[(3-chlorophenyl)methylamino]-6-methylbenzonitrile
CID 107803129
2-[(3,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
CID 107803407
5-[(2-bromoanilino)methyl]-2-fluorobenzonitrile
CID 103756645
2-[[4-(hydroxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107804618
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 107803143
2-[[3-(methoxymethyl)phenyl]methylamino]-6-methylbenzonitrile
CID 107803576
2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile
CID 107936215
5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 107880431
2-fluoro-6-[(4-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43778292
2-chloro-6-[(3-chloro-4-fluorophenyl)methylamino]benzonitrile
CID 62539428

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile?
The IUPAC name of 2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile (CID 107880704) is 2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile?
The canonical SMILES for 2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile is Cc1cccc(NCc2ccc(F)c(C#N)c2)c1C#N.
What is the InChIKey of 2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile?
The InChIKey is SXBGEFUWKBKWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3/c1-11-3-2-4-16(14(11)9-19)20-10-12-5-6-15(17)13(7-12)8-18/h2-7,20H,10H2,1H3.
What are the key properties of 2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile?
2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile 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-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile is sourced from PubChem (CID 107880704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).