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

C15H12BrFN2O — CID 78916209

IUPAC4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
SMILESCOc1ccc(CNc2ccc(C#N)cc2F)cc1Br
InChIInChI=1S/C15H12BrFN2O/c1-20-15-5-3-11(6-12(15)16)9-19-14-4-2-10(8-18)7-13(14)17/h2-7,19H,9H2,1H3
InChIKeyJNIBSMWGJBSBMN-UHFFFAOYSA-N
MW335.18 g/mol
LogP4.08
Rot. Bonds4

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

4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile (PubChem CID 78916209) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
PubChem CID78916209
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
SMILESCOc1ccc(CNc2ccc(C#N)cc2F)cc1Br
InChIInChI=1S/C15H12BrFN2O/c1-20-15-5-3-11(6-12(15)16)9-19-14-4-2-10(8-18)7-13(14)17/h2-7,19H,9H2,1H3
InChIKeyJNIBSMWGJBSBMN-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

2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79034247
5-[(2-bromo-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65341093
3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile
CID 65021412
3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile
CID 43722823
5-[(4-bromo-2,5-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 103843095
3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 43722690
4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107686003
4-[(3-bromo-4-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 63997444
3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 60917854
N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-iodoaniline
CID 79768476
5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 107591598
5-[(2-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 65336157

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile (CID 78916209) is 4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile is COc1ccc(CNc2ccc(C#N)cc2F)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile?
The InChIKey is JNIBSMWGJBSBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c1-20-15-5-3-11(6-12(15)16)9-19-14-4-2-10(8-18)7-13(14)17/h2-7,19H,9H2,1H3.
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile?
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-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 4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 78916209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).