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

C15H9BrFN3 — CID 107788521

IUPAC4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(NCc2ccc(Br)cc2F)cc1C#N
InChIInChI=1S/C15H9BrFN3/c16-13-3-1-11(15(17)6-13)9-20-14-4-2-10(7-18)12(5-14)8-19/h1-6,20H,9H2
InChIKeySBGRZHITNUDCFF-UHFFFAOYSA-N
MW330.16 g/mol
LogP3.94
Rot. Bonds3

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

4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile (PubChem CID 107788521) has the molecular formula C15H9BrFN3 and a molecular weight of 330.16 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
PubChem CID107788521
Molecular FormulaC15H9BrFN3
Molecular Weight330.16 g/mol
Exact Mass329.00
IUPAC Name4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(NCc2ccc(Br)cc2F)cc1C#N
InChIInChI=1S/C15H9BrFN3/c16-13-3-1-11(15(17)6-13)9-20-14-4-2-10(7-18)12(5-14)8-19/h1-6,20H,9H2
InChIKeySBGRZHITNUDCFF-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-[(2-fluoro-4-methoxyphenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107789219
2-amino-5-[(5-bromo-2-fluorophenyl)methylamino]benzonitrile
CID 115499190
2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
CID 43674384
N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55194295
2-bromo-4-[(2-fluorophenyl)methylamino]benzonitrile
CID 107275835
4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788315
4-[(3-bromo-4-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788476
4-[(4-bromophenyl)methylamino]-2-fluorobenzonitrile
CID 115367079
4-[(4-cyano-3-methylanilino)methyl]-3-fluorobenzonitrile
CID 81273859
4-[(4-bromo-2-fluorophenyl)methylamino]benzamide
CID 43242985
2-[(4-bromo-2-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 43580240
1-(4-bromo-2-fluorophenyl)-N-methylmethanamine
CID 43090177

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile (CID 107788521) is 4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile is N#Cc1ccc(NCc2ccc(Br)cc2F)cc1C#N.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile?
The InChIKey is SBGRZHITNUDCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrFN3/c16-13-3-1-11(15(17)6-13)9-20-14-4-2-10(7-18)12(5-14)8-19/h1-6,20H,9H2.
What are the key properties of 4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile?
4-[(4-bromo-2-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-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107788521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).