[2-(4-butylcyclohexyl)-2-chloroethyl]benzene

C18H27Cl — CID 63544761

IUPAC[2-(4-butylcyclohexyl)-2-chloroethyl]benzene
SMILESCCCCC1CCC(C(Cl)Cc2ccccc2)CC1
InChIInChI=1S/C18H27Cl/c1-2-3-7-15-10-12-17(13-11-15)18(19)14-16-8-5-4-6-9-16/h4-6,8-9,15,17-18H,2-3,7,10-14H2,1H3
InChIKeyBVUFUXPQMNLECU-UHFFFAOYSA-N
MW278.87 g/mol
LogP5.83
Rot. Bonds6

About [2-(4-butylcyclohexyl)-2-chloroethyl]benzene

[2-(4-butylcyclohexyl)-2-chloroethyl]benzene (PubChem CID 63544761) has the molecular formula C18H27Cl and a molecular weight of 278.87 g/mol. Its IUPAC name is [2-(4-butylcyclohexyl)-2-chloroethyl]benzene.

Molecular Properties

Compound Name[2-(4-butylcyclohexyl)-2-chloroethyl]benzene
PubChem CID63544761
Molecular FormulaC18H27Cl
Molecular Weight278.87 g/mol
Exact Mass278.18
IUPAC Name[2-(4-butylcyclohexyl)-2-chloroethyl]benzene
SMILESCCCCC1CCC(C(Cl)Cc2ccccc2)CC1
InChIInChI=1S/C18H27Cl/c1-2-3-7-15-10-12-17(13-11-15)18(19)14-16-8-5-4-6-9-16/h4-6,8-9,15,17-18H,2-3,7,10-14H2,1H3
InChIKeyBVUFUXPQMNLECU-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.87
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [2-(4-butylcyclohexyl)-2-chloroethyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylcyclohexyl)-2-chloroethyl]benzene?
The IUPAC name of [2-(4-butylcyclohexyl)-2-chloroethyl]benzene (CID 63544761) is [2-(4-butylcyclohexyl)-2-chloroethyl]benzene.
What is the SMILES notation for [2-(4-butylcyclohexyl)-2-chloroethyl]benzene?
The canonical SMILES for [2-(4-butylcyclohexyl)-2-chloroethyl]benzene is CCCCC1CCC(C(Cl)Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-butylcyclohexyl)-2-chloroethyl]benzene?
The InChIKey is BVUFUXPQMNLECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Cl/c1-2-3-7-15-10-12-17(13-11-15)18(19)14-16-8-5-4-6-9-16/h4-6,8-9,15,17-18H,2-3,7,10-14H2,1H3.
What are the key properties of [2-(4-butylcyclohexyl)-2-chloroethyl]benzene?
[2-(4-butylcyclohexyl)-2-chloroethyl]benzene has a molecular weight of 278.87 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylcyclohexyl)-2-chloroethyl]benzene is sourced from PubChem (CID 63544761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).