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

C15H9BrFN3 — CID 107788315

IUPAC4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(NCc2ccc(Br)c(F)c2)cc1C#N
InChIInChI=1S/C15H9BrFN3/c16-14-4-1-10(5-15(14)17)9-20-13-3-2-11(7-18)12(6-13)8-19/h1-6,20H,9H2
InChIKeyNTVAAGNZDOTDJS-UHFFFAOYSA-N
MW330.16 g/mol
LogP3.94
Rot. Bonds3

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

4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile (PubChem CID 107788315) has the molecular formula C15H9BrFN3 and a molecular weight of 330.16 g/mol. Its IUPAC name is 4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
PubChem CID107788315
Molecular FormulaC15H9BrFN3
Molecular Weight330.16 g/mol
Exact Mass329.00
IUPAC Name4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(NCc2ccc(Br)c(F)c2)cc1C#N
InChIInChI=1S/C15H9BrFN3/c16-14-4-1-10(5-15(14)17)9-20-13-3-2-11(7-18)12(6-13)8-19/h1-6,20H,9H2
InChIKeyNTVAAGNZDOTDJS-UHFFFAOYSA-N
XLogP3.94
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.16
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromo-4-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788476
4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788143
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 66473027
4-[(4-bromophenyl)methylamino]-2-fluorobenzonitrile
CID 115367079
N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline
CID 81432792
4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788521
4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 65437481
5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 103756678
4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787837
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
N-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylaniline
CID 81436699
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile (CID 107788315) is 4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile is N#Cc1ccc(NCc2ccc(Br)c(F)c2)cc1C#N.
What is the InChIKey of 4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile?
The InChIKey is NTVAAGNZDOTDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFN3/c16-14-4-1-10(5-15(14)17)9-20-13-3-2-11(7-18)12(6-13)8-19/h1-6,20H,9H2.
What are the key properties of 4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile?
4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile has a molecular weight of 330.16 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107788315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).