3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile

C17H16FNO — CID 114346981

IUPAC3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCc1cc(F)ccc1CC(C)(O)c1cccc(C#N)c1
InChIInChI=1S/C17H16FNO/c1-12-8-16(18)7-6-14(12)10-17(2,20)15-5-3-4-13(9-15)11-19/h3-9,20H,10H2,1-2H3
InChIKeyGCJAMHVAQCNRMZ-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.46
Rot. Bonds3

About 3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile

3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile (PubChem CID 114346981) has the molecular formula C17H16FNO and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile
PubChem CID114346981
Molecular FormulaC17H16FNO
Molecular Weight269.32 g/mol
Exact Mass269.12
IUPAC Name3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCc1cc(F)ccc1CC(C)(O)c1cccc(C#N)c1
InChIInChI=1S/C17H16FNO/c1-12-8-16(18)7-6-14(12)10-17(2,20)15-5-3-4-13(9-15)11-19/h3-9,20H,10H2,1-2H3
InChIKeyGCJAMHVAQCNRMZ-UHFFFAOYSA-N
XLogP3.46
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3,5-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 105402704
3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 82920764
3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481471
3-[1-(4-bromophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481262
3-(4-fluoro-2-methylphenyl)-2,2-dimethylpropanenitrile
CID 114349707
3-[1-(2,3-dihydro-1H-inden-5-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481286
3-[1-(2-chloro-5-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 105393988
3-[1-(5-ethylthiophen-2-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481395
3-[2-hydroxy-1-(1,3-thiazol-2-yl)propan-2-yl]benzonitrile
CID 113318919
3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481441
2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 114349730
4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481706

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile?
The IUPAC name of 3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile (CID 114346981) is 3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile.
What is the SMILES notation for 3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile?
The canonical SMILES for 3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile is Cc1cc(F)ccc1CC(C)(O)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile?
The InChIKey is GCJAMHVAQCNRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO/c1-12-8-16(18)7-6-14(12)10-17(2,20)15-5-3-4-13(9-15)11-19/h3-9,20H,10H2,1-2H3.
What are the key properties of 3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile?
3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile has a molecular weight of 269.32 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoro-2-methylphenyl)-2-hydroxypropan-2-yl]benzonitrile is sourced from PubChem (CID 114346981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).