5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile

C15H12BrFN2O — CID 103756742

IUPAC5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
SMILESCOc1ccc(NCc2ccc(F)c(C#N)c2)cc1Br
InChIInChI=1S/C15H12BrFN2O/c1-20-15-5-3-12(7-13(15)16)19-9-10-2-4-14(17)11(6-10)8-18/h2-7,19H,9H2,1H3
InChIKeyYQADTYBOJVGDCX-UHFFFAOYSA-N
MW335.18 g/mol
LogP4.08
Rot. Bonds4

About 5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile

5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile (PubChem CID 103756742) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is 5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
PubChem CID103756742
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
SMILESCOc1ccc(NCc2ccc(F)c(C#N)c2)cc1Br
InChIInChI=1S/C15H12BrFN2O/c1-20-15-5-3-12(7-13(15)16)19-9-10-2-4-14(17)11(6-10)8-18/h2-7,19H,9H2,1H3
InChIKeyYQADTYBOJVGDCX-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787837
5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756629
5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 103756678
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 62316969
3-bromo-N-[(4-chlorophenyl)methyl]-4-methoxyaniline
CID 63997239
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 66473027
4-[(3,4-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106786892
5-[(4-bromoanilino)methyl]-2-methoxybenzonitrile
CID 65336149
3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
CID 63999071
3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 104775863
5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
CID 55057627

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile (CID 103756742) is 5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile is COc1ccc(NCc2ccc(F)c(C#N)c2)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile?
The InChIKey is YQADTYBOJVGDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c1-20-15-5-3-12(7-13(15)16)19-9-10-2-4-14(17)11(6-10)8-18/h2-7,19H,9H2,1H3.
What are the key properties of 5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile?
5-[(3-bromo-4-methoxyanilino)methyl]-2-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 5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103756742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).