1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene

C31H46F2 — CID 154607349

IUPAC1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene
SMILESC=CC1CCC(C2CCC(C3CCC(CCc4ccc(CCC)c(F)c4F)CC3)CC2)CC1
InChIInChI=1S/C31H46F2/c1-3-5-28-20-21-29(31(33)30(28)32)15-10-23-8-13-25(14-9-23)27-18-16-26(17-19-27)24-11-6-22(4-2)7-12-24/h4,20-27H,2-3,5-19H2,1H3
InChIKeyOHEJQAAWPACQRI-UHFFFAOYSA-N
MW456.71 g/mol
LogP9.46
Rot. Bonds8

About 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene

1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene (PubChem CID 154607349) has the molecular formula C31H46F2 and a molecular weight of 456.71 g/mol. Its IUPAC name is 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene.

Molecular Properties

Compound Name1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene
PubChem CID154607349
Molecular FormulaC31H46F2
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene
SMILESC=CC1CCC(C2CCC(C3CCC(CCc4ccc(CCC)c(F)c4F)CC3)CC2)CC1
InChIInChI=1S/C31H46F2/c1-3-5-28-20-21-29(31(33)30(28)32)15-10-23-8-13-25(14-9-23)27-18-16-26(17-19-27)24-11-6-22(4-2)7-12-24/h4,20-27H,2-3,5-19H2,1H3
InChIKeyOHEJQAAWPACQRI-UHFFFAOYSA-N
XLogP9.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene
CID 139861865
2,3-difluoro-1-pentyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene;2,3-difluoro-1-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 158295310
2-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-6-ethoxy-1-fluoronaphthalene
CID 139863649
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369
3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 139861073
1-[4-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]-2-fluorophenyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 67737471
1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene
CID 154607202
N-[2,3-difluoro-4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]phenyl]methanimine
CID 147338785
1-chloro-4-[2-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]ethyl]-2,3-difluorobenzene
CID 18656484
2-[4-[4-[4-[2-[4-(2,3-difluoro-4-propylphenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]cyclohexyl]-2,3-difluorophenyl]oxirane
CID 88894034
5-ethenyl-2-[4-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]cyclohexyl]oxane
CID 58535399
2-(4-ethenylcyclohexyl)-5-[2-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]ethyl]oxane
CID 58535498

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene?
The IUPAC name of 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene (CID 154607349) is 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene.
What is the SMILES notation for 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene?
The canonical SMILES for 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene is C=CC1CCC(C2CCC(C3CCC(CCc4ccc(CCC)c(F)c4F)CC3)CC2)CC1.
What is the InChIKey of 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene?
The InChIKey is OHEJQAAWPACQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46F2/c1-3-5-28-20-21-29(31(33)30(28)32)15-10-23-8-13-25(14-9-23)27-18-16-26(17-19-27)24-11-6-22(4-2)7-12-24/h4,20-27H,2-3,5-19H2,1H3.
What are the key properties of 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene?
1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene has a molecular weight of 456.71 g/mol, XLogP of 9.46, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]-2,3-difluoro-4-propylbenzene is sourced from PubChem (CID 154607349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).