4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile

C16H12FN3O — CID 104843704

IUPAC4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCc1cc(F)ccc1C#N
InChIInChI=1S/C16H12FN3O/c1-21-16-6-11(8-18)2-5-15(16)20-10-13-7-14(17)4-3-12(13)9-19/h2-7,20H,10H2,1H3
InChIKeyZRRQCTZXCRBYEB-UHFFFAOYSA-N
MW281.29 g/mol
LogP3.19
Rot. Bonds4

About 4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile

4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile (PubChem CID 104843704) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
PubChem CID104843704
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCc1cc(F)ccc1C#N
InChIInChI=1S/C16H12FN3O/c1-21-16-6-11(8-18)2-5-15(16)20-10-13-7-14(17)4-3-12(13)9-19/h2-7,20H,10H2,1H3
InChIKeyZRRQCTZXCRBYEB-UHFFFAOYSA-N
XLogP3.19
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
4-[(2-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843617
2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760975
2-[(2,5-difluoroanilino)methyl]-4-fluorobenzonitrile
CID 103760986
4-[(2-bromo-4-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 104848301
5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
CID 79034337
4-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848307
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 79034004
2-[(4-bromo-2-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760980
2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 103761123
5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 82015186

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile?
The IUPAC name of 4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile (CID 104843704) is 4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile is COc1cc(C#N)ccc1NCc1cc(F)ccc1C#N.
What is the InChIKey of 4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile?
The InChIKey is ZRRQCTZXCRBYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c1-21-16-6-11(8-18)2-5-15(16)20-10-13-7-14(17)4-3-12(13)9-19/h2-7,20H,10H2,1H3.
What are the key properties of 4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile?
4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile has a molecular weight of 281.29 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 104843704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).