2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile

C15H12BrFN2O — CID 79034247

IUPAC2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile
SMILESCOc1ccc(CNc2ccc(F)cc2C#N)cc1Br
InChIInChI=1S/C15H12BrFN2O/c1-20-15-5-2-10(6-13(15)16)9-19-14-4-3-12(17)7-11(14)8-18/h2-7,19H,9H2,1H3
InChIKeyXITSZRUHWQLOIR-UHFFFAOYSA-N
MW335.18 g/mol
LogP4.08
Rot. Bonds4

About 2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile

2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile (PubChem CID 79034247) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile
PubChem CID79034247
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile
SMILESCOc1ccc(CNc2ccc(F)cc2C#N)cc1Br
InChIInChI=1S/C15H12BrFN2O/c1-20-15-5-2-10(6-13(15)16)9-19-14-4-3-12(17)7-11(14)8-18/h2-7,19H,9H2,1H3
InChIKeyXITSZRUHWQLOIR-UHFFFAOYSA-N
XLogP4.08
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336157
N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768476
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
CID 78916209
4-[(4-fluoro-2-iodoanilino)methyl]-2-methoxybenzonitrile
CID 106787689
5-[(2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336388
5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
CID 79034337
5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 103843095
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxyphenol
CID 28939098
5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 82015186
2-[(4-chloro-3-fluorophenyl)methylamino]-5-fluorobenzonitrile
CID 82012960

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile (CID 79034247) is 2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile is COc1ccc(CNc2ccc(F)cc2C#N)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile?
The InChIKey is XITSZRUHWQLOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c1-20-15-5-2-10(6-13(15)16)9-19-14-4-3-12(17)7-11(14)8-18/h2-7,19H,9H2,1H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile?
2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile has a molecular weight of 335.18 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 79034247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).