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

C16H14ClNO — CID 115481532

IUPAC4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCC(O)(Cc1cccc(Cl)c1)c1ccc(C#N)cc1
InChIInChI=1S/C16H14ClNO/c1-16(19,10-13-3-2-4-15(17)9-13)14-7-5-12(11-18)6-8-14/h2-9,19H,10H2,1H3
InChIKeyRNYDVDZCIWEITR-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.66
Rot. Bonds3

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

4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile (PubChem CID 115481532) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile
PubChem CID115481532
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile
SMILESCC(O)(Cc1cccc(Cl)c1)c1ccc(C#N)cc1
InChIInChI=1S/C16H14ClNO/c1-16(19,10-13-3-2-4-15(17)9-13)14-7-5-12(11-18)6-8-14/h2-9,19H,10H2,1H3
InChIKeyRNYDVDZCIWEITR-UHFFFAOYSA-N
XLogP3.66
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(5-chloro-2-fluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 103047735
4-[1-(3,4-dimethylphenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481701
2-(4-chlorophenyl)-1-(3-methylphenyl)propan-2-ol
CID 60799213
3-[1-(3,4-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 82920764
4-(2-hydroxy-4-phenylbutan-2-yl)benzonitrile
CID 115481593
2-(3-chlorophenyl)-1-(3,4-difluorophenyl)propan-2-ol
CID 82919978
4-[1-(2,3-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481706
2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
CID 79449871
3-(3-chlorophenyl)-2-hydrazinyl-2-methylpropanenitrile
CID 82126720
4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile
CID 47162176
3-[1-(3,5-difluorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 105402704
1-(3-chlorophenyl)-2-(2,4-dichloro-5-fluorophenyl)propan-2-ol
CID 63407265

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile?
The IUPAC name of 4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile (CID 115481532) is 4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile?
The canonical SMILES for 4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile is CC(O)(Cc1cccc(Cl)c1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile?
The InChIKey is RNYDVDZCIWEITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-16(19,10-13-3-2-4-15(17)9-13)14-7-5-12(11-18)6-8-14/h2-9,19H,10H2,1H3.
What are the key properties of 4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile?
4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile has a molecular weight of 271.75 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile is sourced from PubChem (CID 115481532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).