4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile

C15H12BrFN2O — CID 106787837

IUPAC4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNc2ccc(F)c(Br)c2)ccc1C#N
InChIInChI=1S/C15H12BrFN2O/c1-20-15-6-10(2-3-11(15)8-18)9-19-12-4-5-14(17)13(16)7-12/h2-7,19H,9H2,1H3
InChIKeyWINDFYOZBGVQDR-UHFFFAOYSA-N
MW335.18 g/mol
LogP4.08
Rot. Bonds4

About 4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile

4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile (PubChem CID 106787837) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
PubChem CID106787837
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CNc2ccc(F)c(Br)c2)ccc1C#N
InChIInChI=1S/C15H12BrFN2O/c1-20-15-6-10(2-3-11(15)8-18)9-19-12-4-5-14(17)13(16)7-12/h2-7,19H,9H2,1H3
InChIKeyWINDFYOZBGVQDR-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

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Related Compounds

4-[(3,4-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106786892
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
4-[(4-bromo-3-methylanilino)methyl]-2-methoxybenzonitrile
CID 106786848
2-bromo-4-[(3,4-dimethoxyphenyl)methylamino]benzonitrile
CID 107275958
4-[(3-bromo-4-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788476
3-bromo-4-fluoro-N-[(4-methoxy-3-methylphenyl)methyl]aniline
CID 104775863
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 62316969
4-[(3-bromo-4-fluorophenoxy)methyl]-2-methoxybenzonitrile
CID 106788655
4-[(2,6-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787022
5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 103756678
5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756629
5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 103843095

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile (CID 106787837) is 4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile is COc1cc(CNc2ccc(F)c(Br)c2)ccc1C#N.
What is the InChIKey of 4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile?
The InChIKey is WINDFYOZBGVQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c1-20-15-6-10(2-3-11(15)8-18)9-19-12-4-5-14(17)13(16)7-12/h2-7,19H,9H2,1H3.
What are the key properties of 4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile?
4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile 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 4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106787837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).