5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile

C15H13FN2O2 — CID 82015186

IUPAC5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1cccc(CNc2ccc(F)cc2C#N)c1O
InChIInChI=1S/C15H13FN2O2/c1-20-14-4-2-3-10(15(14)19)9-18-13-6-5-12(16)7-11(13)8-17/h2-7,18-19H,9H2,1H3
InChIKeyVVSIPUCOYYIWSS-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.02
Rot. Bonds4

About 5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile

5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile (PubChem CID 82015186) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
PubChem CID82015186
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
SMILESCOc1cccc(CNc2ccc(F)cc2C#N)c1O
InChIInChI=1S/C15H13FN2O2/c1-20-14-4-2-3-10(15(14)19)9-18-13-6-5-12(16)7-11(13)8-17/h2-7,18-19H,9H2,1H3
InChIKeyVVSIPUCOYYIWSS-UHFFFAOYSA-N
XLogP3.02
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 104663974
5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763
4-bromo-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 107797479
5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
CID 79034337
2-[(2-ethoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79033707
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
2-[(4-fluoro-2-methoxyanilino)methyl]phenol
CID 54968351
2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79034247
4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 104843704
2-[(5-bromo-2,4-difluoroanilino)methyl]-6-methoxyphenol
CID 102852747
2-[(2-bromo-4-nitroanilino)methyl]-6-methoxyphenol
CID 43742335
2-[(2,5-dimethylphenyl)methylamino]-5-fluorobenzonitrile
CID 82016482

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile (CID 82015186) is 5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile is COc1cccc(CNc2ccc(F)cc2C#N)c1O.
What is the InChIKey of 5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile?
The InChIKey is VVSIPUCOYYIWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2/c1-20-14-4-2-3-10(15(14)19)9-18-13-6-5-12(16)7-11(13)8-17/h2-7,18-19H,9H2,1H3.
What are the key properties of 5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile?
5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile has a molecular weight of 272.28 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 82015186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).