4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol

C25H39F3O — CID 71083736

IUPAC4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol
SMILESCC1CCC(C2CCC(CCC3C=CC(O)=C(CCCC(F)(F)F)C3)CC2)CC1
InChIInChI=1S/C25H39F3O/c1-18-4-11-21(12-5-18)22-13-8-19(9-14-22)6-7-20-10-15-24(29)23(17-20)3-2-16-25(26,27)28/h10,15,18-22,29H,2-9,11-14,16-17H2,1H3
InChIKeyCIGWJZPQKFMTER-UHFFFAOYSA-N
MW412.58 g/mol
LogP8.52
Rot. Bonds7

About 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol

4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol (PubChem CID 71083736) has the molecular formula C25H39F3O and a molecular weight of 412.58 g/mol. Its IUPAC name is 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol
PubChem CID71083736
Molecular FormulaC25H39F3O
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Name4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol
SMILESCC1CCC(C2CCC(CCC3C=CC(O)=C(CCCC(F)(F)F)C3)CC2)CC1
InChIInChI=1S/C25H39F3O/c1-18-4-11-21(12-5-18)22-13-8-19(9-14-22)6-7-20-10-15-24(29)23(17-20)3-2-16-25(26,27)28/h10,15,18-22,29H,2-9,11-14,16-17H2,1H3
InChIKeyCIGWJZPQKFMTER-UHFFFAOYSA-N
XLogP8.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol with MolForge

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Related Compounds

1-ethyl-4-[4-[(2Z,4E)-4-(trifluoromethoxy)hexa-2,4-dienyl]cyclohexyl]cyclohexane
CID 129130662
1-butyl-4-[4-[(4Z,6E)-6-(trifluoromethoxy)octa-4,6-dien-3-yl]cyclohexyl]cyclohexane
CID 134173885
1-propyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hexa-2,4-dien-2-yl]cyclohexyl]cyclohexane
CID 134174257
1-ethyl-4-[4-[(2E,4E)-5-(trifluoromethoxy)hepta-2,4,6-trien-2-yl]cyclohexyl]cyclohexane
CID 134568785
5-[4-(4-Methylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 138526329
ethane;1-methyl-4-[4-[(2Z,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]cyclohexyl]cyclohexane
CID 141857439
(Z,6R)-6-[(4E)-4-(2-cyclohexylideneethylidene)-3,3a,5,6,7,7a-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;ethane
CID 143226999
6-Fluoro-2-[4-(4-propylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene
CID 154493010
6-Fluoro-2-[4-(4-pentylcyclohexyl)cyclohexyl]-6-(trifluoromethoxy)cyclohexa-1,3-diene
CID 154493011
4-[4-[2-(4-Ethylcyclohexyl)ethyl]cyclohexyl]-1,6-difluorocyclohexa-2,4-dien-1-ol
CID 174430877
1,6-Difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-ol
CID 174435120
1,6-Difluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-2,4-dien-1-ol
CID 174435121

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol?
The IUPAC name of 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol (CID 71083736) is 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol is CC1CCC(C2CCC(CCC3C=CC(O)=C(CCCC(F)(F)F)C3)CC2)CC1.
What is the InChIKey of 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol?
The InChIKey is CIGWJZPQKFMTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39F3O/c1-18-4-11-21(12-5-18)22-13-8-19(9-14-22)6-7-20-10-15-24(29)23(17-20)3-2-16-25(26,27)28/h10,15,18-22,29H,2-9,11-14,16-17H2,1H3.
What are the key properties of 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol?
4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol has a molecular weight of 412.58 g/mol, XLogP of 8.52, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 71083736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).