4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile

C15H13FN2O — CID 112606585

IUPAC4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCc2cccc(F)c2O)cc1
InChIInChI=1S/C15H13FN2O/c16-14-3-1-2-13(15(14)19)10-18-9-12-6-4-11(8-17)5-7-12/h1-7,18-19H,9-10H2
InChIKeyYAWFBVBZPVFHLR-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.69
Rot. Bonds4

About 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile

4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile (PubChem CID 112606585) has the molecular formula C15H13FN2O and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile
PubChem CID112606585
Molecular FormulaC15H13FN2O
Molecular Weight256.28 g/mol
Exact Mass256.10
IUPAC Name4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCc2cccc(F)c2O)cc1
InChIInChI=1S/C15H13FN2O/c16-14-3-1-2-13(15(14)19)10-18-9-12-6-4-11(8-17)5-7-12/h1-7,18-19H,9-10H2
InChIKeyYAWFBVBZPVFHLR-UHFFFAOYSA-N
XLogP2.69
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(4-ethylphenyl)methylamino]methyl]-6-fluorophenol
CID 103948313
4-[[(3-ethoxy-2-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 60918198
4-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 60776871
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile
CID 63052744
2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol
CID 115950991
3-[[(3-chloro-2-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 112554070
4-[[[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzonitrile
CID 93355701
2-(4-cyanophenyl)-N-(2,6-difluorophenyl)acetamide
CID 62403831
2-[4-[[(2-fluorophenyl)methylamino]methyl]phenoxy]acetonitrile
CID 43221050
2-fluoro-6-[[(1-methylpyrazol-3-yl)methylamino]methyl]phenol
CID 112607196
4-[2-[(2-fluorophenyl)methylamino]-1-hydroxyethyl]benzonitrile
CID 60899902

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile (CID 112606585) is 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile is N#Cc1ccc(CNCc2cccc(F)c2O)cc1.
What is the InChIKey of 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile?
The InChIKey is YAWFBVBZPVFHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O/c16-14-3-1-2-13(15(14)19)10-18-9-12-6-4-11(8-17)5-7-12/h1-7,18-19H,9-10H2.
What are the key properties of 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile?
4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile has a molecular weight of 256.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-fluoro-2-hydroxyphenyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 112606585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).