4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile

C16H12FN3O — CID 107789219

IUPAC4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile
SMILESCOc1ccc(CNc2ccc(C#N)c(C#N)c2)c(F)c1
InChIInChI=1S/C16H12FN3O/c1-21-15-5-3-12(16(17)7-15)10-20-14-4-2-11(8-18)13(6-14)9-19/h2-7,20H,10H2,1H3
InChIKeyHBHFFZDMCGKIKI-UHFFFAOYSA-N
MW281.29 g/mol
LogP3.19
Rot. Bonds4

About 4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile

4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile (PubChem CID 107789219) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile
PubChem CID107789219
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile
SMILESCOc1ccc(CNc2ccc(C#N)c(C#N)c2)c(F)c1
InChIInChI=1S/C16H12FN3O/c1-21-15-5-3-12(16(17)7-15)10-20-14-4-2-11(8-18)13(6-14)9-19/h2-7,20H,10H2,1H3
InChIKeyHBHFFZDMCGKIKI-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

4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788521
4-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 81297290
4-[(2,5-dimethoxyphenyl)methylamino]-2-(trifluoromethyl)benzonitrile
CID 56553972
4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile
CID 28575181
N-[(2-fluoro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 102876223
3-fluoro-4-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380821
2-fluoro-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 115367213
4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
CID 81273859
4-[(3-bromo-4-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 63997444
2-[(2-fluoro-4-methoxyphenyl)methylamino]-6-methylbenzonitrile
CID 107804560
2-[(3-fluoro-4-methoxyanilino)methyl]-5-methoxyphenol
CID 61263249
2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile
CID 81306790

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile (CID 107789219) is 4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile is COc1ccc(CNc2ccc(C#N)c(C#N)c2)c(F)c1.
What is the InChIKey of 4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile?
The InChIKey is HBHFFZDMCGKIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c1-21-15-5-3-12(16(17)7-15)10-20-14-4-2-11(8-18)13(6-14)9-19/h2-7,20H,10H2,1H3.
What are the key properties of 4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile?
4-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile 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-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107789219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).