3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile

C17H17FN2O — CID 115619640

IUPAC3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile
SMILESCC(CO)(NCc1ccc(C#N)cc1F)c1ccccc1
InChIInChI=1S/C17H17FN2O/c1-17(12-21,15-5-3-2-4-6-15)20-11-14-8-7-13(10-19)9-16(14)18/h2-9,20-21H,11-12H2,1H3
InChIKeyNRKCJGFBPROZDB-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.69
Rot. Bonds5

About 3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile

3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile (PubChem CID 115619640) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile
PubChem CID115619640
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile
SMILESCC(CO)(NCc1ccc(C#N)cc1F)c1ccccc1
InChIInChI=1S/C17H17FN2O/c1-17(12-21,15-5-3-2-4-6-15)20-11-14-8-7-13(10-19)9-16(14)18/h2-9,20-21H,11-12H2,1H3
InChIKeyNRKCJGFBPROZDB-UHFFFAOYSA-N
XLogP2.69
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]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-phenyl-2-[(2,4,5-trifluorophenyl)methylamino]propan-1-ol
CID 103793108
4-fluoro-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile
CID 103760771
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
2-[(2-ethylphenyl)methylamino]-2-phenylpropan-1-ol
CID 105057863
3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
CID 113278201
3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320
2-[(4-cyano-2-fluorophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81228812
3-fluoro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 60988142
3-fluoro-4-[(2-methylsulfonylanilino)methyl]benzonitrile
CID 75377294
N-[(4-cyano-2-fluorophenyl)methyl]-2-(2-hydroxyphenyl)acetamide
CID 78944983
3-fluoro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60924442
4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile
CID 28583209

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile (CID 115619640) is 3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile is CC(CO)(NCc1ccc(C#N)cc1F)c1ccccc1.
What is the InChIKey of 3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile?
The InChIKey is NRKCJGFBPROZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-17(12-21,15-5-3-2-4-6-15)20-11-14-8-7-13(10-19)9-16(14)18/h2-9,20-21H,11-12H2,1H3.
What are the key properties of 3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile?
3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile has a molecular weight of 284.33 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 115619640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).