4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile

C16H9FN4 — CID 107789450

IUPAC4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(F)cc(CNc2ccc(C#N)c(C#N)c2)c1
InChIInChI=1S/C16H9FN4/c17-15-4-11(7-18)3-12(5-15)10-21-16-2-1-13(8-19)14(6-16)9-20/h1-6,21H,10H2
InChIKeyFUQIZVIMDUXCMX-UHFFFAOYSA-N
MW276.27 g/mol
LogP3.05
Rot. Bonds3

About 4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile

4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile (PubChem CID 107789450) has the molecular formula C16H9FN4 and a molecular weight of 276.27 g/mol. Its IUPAC name is 4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
PubChem CID107789450
Molecular FormulaC16H9FN4
Molecular Weight276.27 g/mol
Exact Mass276.08
IUPAC Name4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
SMILESN#Cc1cc(F)cc(CNc2ccc(C#N)c(C#N)c2)c1
InChIInChI=1S/C16H9FN4/c17-15-4-11(7-18)3-12(5-15)10-21-16-2-1-13(8-19)14(6-16)9-20/h1-6,21H,10H2
InChIKeyFUQIZVIMDUXCMX-UHFFFAOYSA-N
XLogP3.05
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788315
4-[(3-bromo-4-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788476
3-[(2-bromo-5-fluoroanilino)methyl]-5-fluorobenzonitrile
CID 107636086
3-[(2,2-difluoroethylamino)methyl]-5-fluorobenzonitrile
CID 115406565
3-fluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 114331852
4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788143
4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788521
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725
5-[(3,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336585
3-[(3,4-dicyanoanilino)methyl]benzoic acid
CID 107791372
4-[(4-bromophenyl)methylamino]-2-fluorobenzonitrile
CID 115367079
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile (CID 107789450) is 4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile is N#Cc1cc(F)cc(CNc2ccc(C#N)c(C#N)c2)c1.
What is the InChIKey of 4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile?
The InChIKey is FUQIZVIMDUXCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN4/c17-15-4-11(7-18)3-12(5-15)10-21-16-2-1-13(8-19)14(6-16)9-20/h1-6,21H,10H2.
What are the key properties of 4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile?
4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile has a molecular weight of 276.27 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyano-5-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107789450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).