2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]-5-(trifluoromethyl)cyclohexan-1-ol

C24H37F3O — CID 171812501

IUPAC2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]-5-(trifluoromethyl)cyclohexan-1-ol
SMILESOC1CC(C(F)(F)F)CCC1C1=CCC(C2CCC(CC3CCC3)CC2)CC1
InChIInChI=1S/C24H37F3O/c25-24(26,27)21-12-13-22(23(28)15-21)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-16-2-1-3-16/h10,16-19,21-23,28H,1-9,11-15H2
InChIKeyROSTWVKDMHDAKR-UHFFFAOYSA-N
MW398.55 g/mol
LogP7.05
Rot. Bonds4

About 2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]-5-(trifluoromethyl)cyclohexan-1-ol

2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]-5-(trifluoromethyl)cyclohexan-1-ol (PubChem CID 171812501) has the molecular formula C24H37F3O and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]-5-(trifluoromethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]-5-(trifluoromethyl)cyclohexan-1-ol
PubChem CID171812501
Molecular FormulaC24H37F3O
Molecular Weight398.55 g/mol
Exact Mass398.28
IUPAC Name2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]-5-(trifluoromethyl)cyclohexan-1-ol
SMILESOC1CC(C(F)(F)F)CCC1C1=CCC(C2CCC(CC3CCC3)CC2)CC1
InChIInChI=1S/C24H37F3O/c25-24(26,27)21-12-13-22(23(28)15-21)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-16-2-1-3-16/h10,16-19,21-23,28H,1-9,11-15H2
InChIKeyROSTWVKDMHDAKR-UHFFFAOYSA-N
XLogP7.05
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]-5-(trifluoromethyl)cyclohexan-1-ol with MolForge

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Related Compounds

(4R)-4-(4-but-3-enylcyclohexyl)-1-[4-(trifluoromethyl)cyclohexyl]cyclohexene
CID 126551924
2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexen-1-yl]cyclohexan-1-ol;ethane
CID 144631307
2-[4-(4-ethenylcyclohexyl)cyclohexen-1-yl]-5-methoxycyclohexan-1-ol;yttrium
CID 177321429
1-methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]cyclohexane
CID 59015376
1-[[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluoro-4-methylbenzene
CID 170196996
5-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohex-3-en-1-yl]cyclohexyl]methoxy]-1,2,3-trifluorobenzene
CID 122578044
5-[2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 170936781
(1S,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol
CID 131207368
1-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexen-1-yl]-2,3-difluoro-4-methoxybenzene
CID 170390824
1-(cyclopentylmethoxy)-4-[[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]methoxy]-2,3-difluorobenzene
CID 169258990
1-[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]-2,3-difluoro-4-methylbenzene
CID 159834105
1-(3-fluoro-4-methylcyclohexyl)-4-(4-methylcyclohexyl)cyclohexene
CID 177321446

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]-5-(trifluoromethyl)cyclohexan-1-ol?
The IUPAC name of 2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]-5-(trifluoromethyl)cyclohexan-1-ol (CID 171812501) is 2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]-5-(trifluoromethyl)cyclohexan-1-ol.
What is the SMILES notation for 2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]-5-(trifluoromethyl)cyclohexan-1-ol?
The canonical SMILES for 2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]-5-(trifluoromethyl)cyclohexan-1-ol is OC1CC(C(F)(F)F)CCC1C1=CCC(C2CCC(CC3CCC3)CC2)CC1.
What is the InChIKey of 2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]-5-(trifluoromethyl)cyclohexan-1-ol?
The InChIKey is ROSTWVKDMHDAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3O/c25-24(26,27)21-12-13-22(23(28)15-21)20-10-8-19(9-11-20)18-6-4-17(5-7-18)14-16-2-1-3-16/h10,16-19,21-23,28H,1-9,11-15H2.
What are the key properties of 2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]-5-(trifluoromethyl)cyclohexan-1-ol?
2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]-5-(trifluoromethyl)cyclohexan-1-ol has a molecular weight of 398.55 g/mol, XLogP of 7.05, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(cyclobutylmethyl)cyclohexyl]cyclohexen-1-yl]-5-(trifluoromethyl)cyclohexan-1-ol is sourced from PubChem (CID 171812501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).