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

C15H12BrFN2O2 — CID 62316969

IUPAC5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile
SMILESCOc1cc(CNc2ccc(F)c(C#N)c2)cc(Br)c1O
InChIInChI=1S/C15H12BrFN2O2/c1-21-14-5-9(4-12(16)15(14)20)8-19-11-2-3-13(17)10(6-11)7-18/h2-6,19-20H,8H2,1H3
InChIKeyQTCPZUOSUFRICY-UHFFFAOYSA-N
MW351.18 g/mol
LogP3.79
Rot. Bonds4

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

5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile (PubChem CID 62316969) has the molecular formula C15H12BrFN2O2 and a molecular weight of 351.18 g/mol. Its IUPAC name is 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile
PubChem CID62316969
Molecular FormulaC15H12BrFN2O2
Molecular Weight351.18 g/mol
Exact Mass350.01
IUPAC Name5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile
SMILESCOc1cc(CNc2ccc(F)c(C#N)c2)cc(Br)c1O
InChIInChI=1S/C15H12BrFN2O2/c1-21-14-5-9(4-12(16)15(14)20)8-19-11-2-3-13(17)10(6-11)7-18/h2-6,19-20H,8H2,1H3
InChIKeyQTCPZUOSUFRICY-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

5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 43686817
5-[(3-bromo-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756742
4-[(3-bromo-4-fluoroanilino)methyl]-2-methoxybenzonitrile
CID 106787837
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-6-fluorobenzonitrile
CID 43580194
2-bromo-4-[(3-hydroxy-4-methylanilino)methyl]-6-methoxyphenol
CID 107700951
2-bromo-4-[(3-hydroxyanilino)methyl]-6-methoxyphenol
CID 28722263
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 66473027
2-bromo-4-[(4-ethoxyanilino)methyl]-6-methoxyphenol
CID 29041411
4-[(3,4-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106786892
5-[(3-chloro-4-methoxyanilino)methyl]-2-fluorobenzonitrile
CID 103756629
2-chloro-5-[(3,5-dibromo-4-hydroxyphenyl)methylamino]benzonitrile
CID 107740562
2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107741174

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile?
The IUPAC name of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile (CID 62316969) is 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile is COc1cc(CNc2ccc(F)c(C#N)c2)cc(Br)c1O.
What is the InChIKey of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile?
The InChIKey is QTCPZUOSUFRICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O2/c1-21-14-5-9(4-12(16)15(14)20)8-19-11-2-3-13(17)10(6-11)7-18/h2-6,19-20H,8H2,1H3.
What are the key properties of 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile?
5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-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 5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-fluorobenzonitrile is sourced from PubChem (CID 62316969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).