1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile

C18H24ClNO — CID 79115763

IUPAC1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(C#N)(C(C)(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H24ClNO/c1-13(2)14-8-10-18(12-20,11-9-14)17(3,21)15-4-6-16(19)7-5-15/h4-7,13-14,21H,8-11H2,1-3H3
InChIKeyVVUSCQUVMIAQRI-UHFFFAOYSA-N
MW305.85 g/mol
LogP4.90
Rot. Bonds3

About 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile

1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 79115763) has the molecular formula C18H24ClNO and a molecular weight of 305.85 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID79115763
Molecular FormulaC18H24ClNO
Molecular Weight305.85 g/mol
Exact Mass305.15
IUPAC Name1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(C#N)(C(C)(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H24ClNO/c1-13(2)14-8-10-18(12-20,11-9-14)17(3,21)15-4-6-16(19)7-5-15/h4-7,13-14,21H,8-11H2,1-3H3
InChIKeyVVUSCQUVMIAQRI-UHFFFAOYSA-N
XLogP4.90
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile (CID 79115763) is 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile is CC(C)C1CCC(C#N)(C(C)(O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is VVUSCQUVMIAQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO/c1-13(2)14-8-10-18(12-20,11-9-14)17(3,21)15-4-6-16(19)7-5-15/h4-7,13-14,21H,8-11H2,1-3H3.
What are the key properties of 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile?
1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 305.85 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-1-hydroxyethyl]-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79115763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).