4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile

C16H12FN3O — CID 81297290

IUPAC4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile
SMILESCOc1ccc(C#N)c(NCc2ccc(C#N)cc2F)c1
InChIInChI=1S/C16H12FN3O/c1-21-14-5-4-12(9-19)16(7-14)20-10-13-3-2-11(8-18)6-15(13)17/h2-7,20H,10H2,1H3
InChIKeyPDCDJTTVEWDYCW-UHFFFAOYSA-N
MW281.29 g/mol
LogP3.19
Rot. Bonds4

About 4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile

4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile (PubChem CID 81297290) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile
PubChem CID81297290
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile
SMILESCOc1ccc(C#N)c(NCc2ccc(C#N)cc2F)c1
InChIInChI=1S/C16H12FN3O/c1-21-14-5-4-12(9-19)16(7-14)20-10-13-3-2-11(8-18)6-15(13)17/h2-7,20H,10H2,1H3
InChIKeyPDCDJTTVEWDYCW-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-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile
CID 81306790
4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107789219
2-[(2-hydroxyphenyl)methylamino]-4-methoxybenzonitrile
CID 114332634
3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 28575352
2-[(2-chlorophenyl)methylamino]-4-methoxybenzonitrile
CID 81299307
2-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467415
4-[(4-chloro-2-cyanoanilino)methyl]-3-fluorobenzonitrile
CID 63359487
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-[(2,4-dimethoxyphenyl)methylamino]-4-methylbenzonitrile
CID 63362795
4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
CID 81273859
4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
CID 114480278
4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile
CID 133341137

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile (CID 81297290) is 4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile is COc1ccc(C#N)c(NCc2ccc(C#N)cc2F)c1.
What is the InChIKey of 4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile?
The InChIKey is PDCDJTTVEWDYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c1-21-14-5-4-12(9-19)16(7-14)20-10-13-3-2-11(8-18)6-15(13)17/h2-7,20H,10H2,1H3.
What are the key properties of 4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile?
4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile 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-methoxyanilino)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 81297290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).