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

C16H12FN3O — CID 107467415

IUPAC2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCc1ccc(C#N)cc1F
InChIInChI=1S/C16H12FN3O/c1-21-15-4-2-3-12(9-19)16(15)20-10-13-6-5-11(8-18)7-14(13)17/h2-7,20H,10H2,1H3
InChIKeyVZUAEEMKKMURDN-UHFFFAOYSA-N
MW281.29 g/mol
LogP3.19
Rot. Bonds4

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

2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile (PubChem CID 107467415) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile
PubChem CID107467415
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCc1ccc(C#N)cc1F
InChIInChI=1S/C16H12FN3O/c1-21-15-4-2-3-12(9-19)16(15)20-10-13-6-5-11(8-18)7-14(13)17/h2-7,20H,10H2,1H3
InChIKeyVZUAEEMKKMURDN-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

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Related Compounds

2-[(4-cyano-2-fluorophenyl)methylamino]-3-methylbenzonitrile
CID 107106233
2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467448
2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466691
4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile
CID 28575181
3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380821
2-[(4-fluoro-3-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 107466922
4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 81297290
2-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466891
4-[(3-bromo-4-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 63997444
2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 106263819
3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
CID 107467080
2-[(3-chlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467002

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile (CID 107467415) is 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile is COc1cccc(C#N)c1NCc1ccc(C#N)cc1F.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile?
The InChIKey is VZUAEEMKKMURDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c1-21-15-4-2-3-12(9-19)16(15)20-10-13-6-5-11(8-18)7-14(13)17/h2-7,20H,10H2,1H3.
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile?
2-[(4-cyano-2-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 2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 107467415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).