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

C15H12ClFN2O2 — CID 104663974

IUPAC2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-5-fluorobenzonitrile
SMILESCOc1cc(Cl)cc(CNc2ccc(F)cc2C#N)c1O
InChIInChI=1S/C15H12ClFN2O2/c1-21-14-6-11(16)4-10(15(14)20)8-19-13-3-2-12(17)5-9(13)7-18/h2-6,19-20H,8H2,1H3
InChIKeyYHVWXTCOEJEZKK-UHFFFAOYSA-N
MW306.72 g/mol
LogP3.68
Rot. Bonds4

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

2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-5-fluorobenzonitrile (PubChem CID 104663974) has the molecular formula C15H12ClFN2O2 and a molecular weight of 306.72 g/mol. Its IUPAC name is 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-5-fluorobenzonitrile
PubChem CID104663974
Molecular FormulaC15H12ClFN2O2
Molecular Weight306.72 g/mol
Exact Mass306.06
IUPAC Name2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-5-fluorobenzonitrile
SMILESCOc1cc(Cl)cc(CNc2ccc(F)cc2C#N)c1O
InChIInChI=1S/C15H12ClFN2O2/c1-21-14-6-11(16)4-10(15(14)20)8-19-13-3-2-12(17)5-9(13)7-18/h2-6,19-20H,8H2,1H3
InChIKeyYHVWXTCOEJEZKK-UHFFFAOYSA-N
XLogP3.68
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 53.68
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

4-chloro-2-[(4-fluoro-2-methoxyanilino)methyl]-6-methoxyphenol
CID 104645918
5-fluoro-2-[(2-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 82015186
5-fluoro-2-[(2-methoxy-5-methylphenyl)methylamino]benzonitrile
CID 79034337
5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763
4-chloro-2-methoxy-6-[(2,4,5-trichloroanilino)methyl]phenol
CID 104663741
4-chloro-2-[(2,3-dichloroanilino)methyl]-6-methoxyphenol
CID 104663758
2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79034247
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 104843704
2-[(2-ethoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79033707
2-[(4-chloro-2-methoxy-5-methylanilino)methyl]-4-fluorobenzonitrile
CID 103760975
2-[(3-bromo-4-fluoroanilino)methyl]-4-chloro-6-methoxyphenol
CID 104775725

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-5-fluorobenzonitrile (CID 104663974) is 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-5-fluorobenzonitrile is COc1cc(Cl)cc(CNc2ccc(F)cc2C#N)c1O.
What is the InChIKey of 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-5-fluorobenzonitrile?
The InChIKey is YHVWXTCOEJEZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O2/c1-21-14-6-11(16)4-10(15(14)20)8-19-13-3-2-12(17)5-9(13)7-18/h2-6,19-20H,8H2,1H3.
What are the key properties of 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-5-fluorobenzonitrile?
2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-5-fluorobenzonitrile has a molecular weight of 306.72 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 104663974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).