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

C17H17FN2O — CID 103760771

IUPAC4-fluoro-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile
SMILESCC(CO)(NCc1cc(F)ccc1C#N)c1ccccc1
InChIInChI=1S/C17H17FN2O/c1-17(12-21,15-5-3-2-4-6-15)20-11-14-9-16(18)8-7-13(14)10-19/h2-9,20-21H,11-12H2,1H3
InChIKeyYLCGSLMDWFWOEV-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.69
Rot. Bonds5

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

4-fluoro-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile (PubChem CID 103760771) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 4-fluoro-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile
PubChem CID103760771
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name4-fluoro-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile
SMILESCC(CO)(NCc1cc(F)ccc1C#N)c1ccccc1
InChIInChI=1S/C17H17FN2O/c1-17(12-21,15-5-3-2-4-6-15)20-11-14-9-16(18)8-7-13(14)10-19/h2-9,20-21H,11-12H2,1H3
InChIKeyYLCGSLMDWFWOEV-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

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Related Compounds

3-fluoro-4-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile
CID 115619640
3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265482
4-fluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
CID 103760926
2-phenyl-2-[(2,4,5-trifluorophenyl)methylamino]propan-1-ol
CID 103793108
2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid
CID 64770461
2-[(2-ethylphenyl)methylamino]-2-phenylpropan-1-ol
CID 105057863
4-fluoro-2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
CID 106146937
4-fluoro-2-[(1-phenylethylamino)methyl]benzonitrile
CID 103912525
4-fluoro-2-[(2-methoxyanilino)methyl]benzonitrile
CID 103761075
4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile
CID 107904916
4-fluoro-2-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 107904704
2-[(2-bromo-5-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 103761123

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile (CID 103760771) is 4-fluoro-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile is CC(CO)(NCc1cc(F)ccc1C#N)c1ccccc1.
What is the InChIKey of 4-fluoro-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile?
The InChIKey is YLCGSLMDWFWOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-17(12-21,15-5-3-2-4-6-15)20-11-14-9-16(18)8-7-13(14)10-19/h2-9,20-21H,11-12H2,1H3.
What are the key properties of 4-fluoro-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile?
4-fluoro-2-[[(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 4-fluoro-2-[[(1-hydroxy-2-phenylpropan-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 103760771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).