1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile

C17H22ClNO — CID 79130919

IUPAC1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(C)(O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H22ClNO/c1-3-13-7-9-17(12-19,10-8-13)16(2,20)14-5-4-6-15(18)11-14/h4-6,11,13,20H,3,7-10H2,1-2H3
InChIKeyUHBGERXQVBRTGY-UHFFFAOYSA-N
MW291.82 g/mol
LogP4.66
Rot. Bonds3

About 1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile

1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile (PubChem CID 79130919) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile
PubChem CID79130919
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(C)(O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H22ClNO/c1-3-13-7-9-17(12-19,10-8-13)16(2,20)14-5-4-6-15(18)11-14/h4-6,11,13,20H,3,7-10H2,1-2H3
InChIKeyUHBGERXQVBRTGY-UHFFFAOYSA-N
XLogP4.66
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79130290
3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclopentane-1-carbonitrile
CID 79130907
1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79129155
4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile
CID 103466436
2-(3-chlorophenyl)-2-(4-ethyl-1-hydroxycyclohexyl)-3,3-dimethylbutanoic acid
CID 158267322
1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79115763
1-[1-hydroxy-1-(3-methylphenyl)ethyl]cyclooctane-1-carbonitrile
CID 80603503
1-[(2,5-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65393899
1-(1-hydroxy-1-thiophen-2-ylethyl)-4-propylcyclohexane-1-carbonitrile
CID 79130211
1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile
CID 79116035
1-[(2,4-dichlorophenyl)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 65395763
3-ethyl-1-[1-(2-fluorophenyl)-1-hydroxyethyl]cyclopentane-1-carbonitrile
CID 79130913

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile (CID 79130919) is 1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile is CCC1CCC(C#N)(C(C)(O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile?
The InChIKey is UHBGERXQVBRTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO/c1-3-13-7-9-17(12-19,10-8-13)16(2,20)14-5-4-6-15(18)11-14/h4-6,11,13,20H,3,7-10H2,1-2H3.
What are the key properties of 1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile?
1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile has a molecular weight of 291.82 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79130919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).