4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile

C15H13FN2O2 — CID 107686003

IUPAC4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCc1ccc(O)c(F)c1
InChIInChI=1S/C15H13FN2O2/c1-20-15-7-10(8-17)2-4-13(15)18-9-11-3-5-14(19)12(16)6-11/h2-7,18-19H,9H2,1H3
InChIKeyKBNAHYIQIQHODP-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.02
Rot. Bonds4

About 4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile

4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile (PubChem CID 107686003) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
PubChem CID107686003
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1NCc1ccc(O)c(F)c1
InChIInChI=1S/C15H13FN2O2/c1-20-15-7-10(8-17)2-4-13(15)18-9-11-3-5-14(19)12(16)6-11/h2-7,18-19H,9H2,1H3
InChIKeyKBNAHYIQIQHODP-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

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Related Compounds

4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848048
3-bromo-4-[(4-hydroxy-3-methoxyphenyl)methylamino]benzonitrile
CID 43722690
3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile
CID 107685525
3-methoxy-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 104843645
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
CID 78916209
4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile
CID 104843641
4-[(2,5-dimethoxyanilino)methyl]-2-fluorophenol
CID 107685258
5-fluoro-2-[(3-fluoro-4-hydroxyphenyl)methylamino]benzonitrile
CID 103703300
4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 104843704
methyl 5-[(4-cyano-2-methoxyanilino)methyl]furan-2-carboxylate
CID 104848329
(E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid
CID 103266402

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile?
The IUPAC name of 4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile (CID 107686003) is 4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile is COc1cc(C#N)ccc1NCc1ccc(O)c(F)c1.
What is the InChIKey of 4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile?
The InChIKey is KBNAHYIQIQHODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2/c1-20-15-7-10(8-17)2-4-13(15)18-9-11-3-5-14(19)12(16)6-11/h2-7,18-19H,9H2,1H3.
What are the key properties of 4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile?
4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile 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 4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile is sourced from PubChem (CID 107686003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).