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

C17H16ClNO — CID 11529339

IUPAC3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile
SMILESCC(O)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C17H16ClNO/c1-12(20)17(10-13-5-7-16(18)8-6-13)15-4-2-3-14(9-15)11-19/h2-9,12,17,20H,10H2,1H3
InChIKeyZZKVEFYFXLIAQY-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.92
Rot. Bonds4

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

3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile (PubChem CID 11529339) has the molecular formula C17H16ClNO and a molecular weight of 285.77 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile
PubChem CID11529339
Molecular FormulaC17H16ClNO
Molecular Weight285.77 g/mol
Exact Mass285.09
IUPAC Name3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile
SMILESCC(O)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C17H16ClNO/c1-12(20)17(10-13-5-7-16(18)8-6-13)15-4-2-3-14(9-15)11-19/h2-9,12,17,20H,10H2,1H3
InChIKeyZZKVEFYFXLIAQY-UHFFFAOYSA-N
XLogP3.92
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
CID 142807526
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 67609138
3-[(2S)-1-(4-chlorophenyl)-3-oxobutan-2-yl]benzonitrile
CID 93476656
tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate
CID 91137010
N-[(3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-1-methylcyclobutane-1-carboxamide
CID 69205441
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile
CID 11455026
3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile
CID 154648359
3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile
CID 69266280
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate
CID 25033506
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 67608353
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-phenylethanesulfonamide
CID 69331186
3-[(R)-(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 102158004

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile?
The IUPAC name of 3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile (CID 11529339) is 3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile?
The canonical SMILES for 3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile is CC(O)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile?
The InChIKey is ZZKVEFYFXLIAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO/c1-12(20)17(10-13-5-7-16(18)8-6-13)15-4-2-3-14(9-15)11-19/h2-9,12,17,20H,10H2,1H3.
What are the key properties of 3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile?
3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile has a molecular weight of 285.77 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile is sourced from PubChem (CID 11529339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).