2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile

C15H12BrFN2O — CID 107467448

IUPAC2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCc1ccc(F)cc1Br
InChIInChI=1S/C15H12BrFN2O/c1-20-14-4-2-3-10(8-18)15(14)19-9-11-5-6-12(17)7-13(11)16/h2-7,19H,9H2,1H3
InChIKeyHJZCQSUHXWWTNW-UHFFFAOYSA-N
MW335.18 g/mol
LogP4.08
Rot. Bonds4

About 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile

2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile (PubChem CID 107467448) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile
PubChem CID107467448
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1NCc1ccc(F)cc1Br
InChIInChI=1S/C15H12BrFN2O/c1-20-14-4-2-3-10(8-18)15(14)19-9-11-5-6-12(17)7-13(11)16/h2-7,19H,9H2,1H3
InChIKeyHJZCQSUHXWWTNW-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-[(4-cyano-2-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467415
2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107741174
2-[(3-bromo-2,6-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 106263819
2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466691
2-[(3-bromofuran-2-yl)methylamino]-3-methoxybenzonitrile
CID 107467156
2-[(2,3-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466891
2-[(4-fluoro-3-methylphenyl)methylamino]-3-methoxybenzonitrile
CID 107466922
3-methoxy-2-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
CID 107467080
2-[(3-chlorophenyl)methylamino]-3-methoxybenzonitrile
CID 107467002
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
2-[(3-hydroxy-4-methoxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107467113
N-[(2-bromo-4-fluorophenyl)methyl]-3-methoxyaniline
CID 28585613

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile (CID 107467448) is 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile is COc1cccc(C#N)c1NCc1ccc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile?
The InChIKey is HJZCQSUHXWWTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c1-20-14-4-2-3-10(8-18)15(14)19-9-11-5-6-12(17)7-13(11)16/h2-7,19H,9H2,1H3.
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile?
2-[(2-bromo-4-fluorophenyl)methylamino]-3-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 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 107467448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).