2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile

C15H12BrFN2O2 — CID 43580194

IUPAC2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile
SMILESCOc1cc(CNc2cccc(F)c2C#N)cc(Br)c1O
InChIInChI=1S/C15H12BrFN2O2/c1-21-14-6-9(5-11(16)15(14)20)8-19-13-4-2-3-12(17)10(13)7-18/h2-6,19-20H,8H2,1H3
InChIKeyYITLCOKVNLFKHP-UHFFFAOYSA-N
MW351.18 g/mol
LogP3.79
Rot. Bonds4

About 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile

2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile (PubChem CID 43580194) has the molecular formula C15H12BrFN2O2 and a molecular weight of 351.18 g/mol. Its IUPAC name is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile
PubChem CID43580194
Molecular FormulaC15H12BrFN2O2
Molecular Weight351.18 g/mol
Exact Mass350.01
IUPAC Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile
SMILESCOc1cc(CNc2cccc(F)c2C#N)cc(Br)c1O
InChIInChI=1S/C15H12BrFN2O2/c1-21-14-6-9(5-11(16)15(14)20)8-19-13-4-2-3-12(17)10(13)7-18/h2-6,19-20H,8H2,1H3
InChIKeyYITLCOKVNLFKHP-UHFFFAOYSA-N
XLogP3.79
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-methylbenzonitrile
CID 107803630
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 62316969
2-[(4-bromo-3-fluorophenyl)methylamino]-6-fluorobenzonitrile
CID 78982287
2-[(2,5-dimethoxyphenyl)methylamino]-6-fluorobenzonitrile
CID 31664189
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline
CID 61075731
2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107741174
2-bromo-4-[(3-hydroxyanilino)methyl]-6-methoxyphenol
CID 28722263
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-6-fluorobenzonitrile
CID 43580238
2-bromo-6-[(3-methoxyphenyl)methylamino]benzonitrile
CID 114880674
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 43686817
2-fluoro-6-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]benzonitrile
CID 60507745
2-bromo-4-[(4-bromo-2-ethylanilino)methyl]-6-methoxyphenol
CID 81287311

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile (CID 43580194) is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile is COc1cc(CNc2cccc(F)c2C#N)cc(Br)c1O.
What is the InChIKey of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile?
The InChIKey is YITLCOKVNLFKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O2/c1-21-14-6-9(5-11(16)15(14)20)8-19-13-4-2-3-12(17)10(13)7-18/h2-6,19-20H,8H2,1H3.
What are the key properties of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile?
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile has a molecular weight of 351.18 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 43580194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).