4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,6-difluorocyclohexa-2,4-dien-1-ol

C22H34F2O — CID 174430877

IUPAC4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,6-difluorocyclohexa-2,4-dien-1-ol
SMILESCCC1CCC(CCC2CCC(C3=CC(F)C(O)(F)C=C3)CC2)CC1
InChIInChI=1S/C22H34F2O/c1-2-16-3-5-17(6-4-16)7-8-18-9-11-19(12-10-18)20-13-14-22(24,25)21(23)15-20/h13-19,21,25H,2-12H2,1H3
InChIKeyMCARBMCGVUJBDK-UHFFFAOYSA-N
MW352.51 g/mol
LogP6.28
Rot. Bonds5

About 4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,6-difluorocyclohexa-2,4-dien-1-ol

4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,6-difluorocyclohexa-2,4-dien-1-ol (PubChem CID 174430877) has the molecular formula C22H34F2O and a molecular weight of 352.51 g/mol. Its IUPAC name is 4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,6-difluorocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,6-difluorocyclohexa-2,4-dien-1-ol
PubChem CID174430877
Molecular FormulaC22H34F2O
Molecular Weight352.51 g/mol
Exact Mass352.26
IUPAC Name4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,6-difluorocyclohexa-2,4-dien-1-ol
SMILESCCC1CCC(CCC2CCC(C3=CC(F)C(O)(F)C=C3)CC2)CC1
InChIInChI=1S/C22H34F2O/c1-2-16-3-5-17(6-4-16)7-8-18-9-11-19(12-10-18)20-13-14-22(24,25)21(23)15-20/h13-19,21,25H,2-12H2,1H3
InChIKeyMCARBMCGVUJBDK-UHFFFAOYSA-N
XLogP6.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.51
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,6-difluorocyclohexa-2,4-dien-1-ol with MolForge

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Related Compounds

4-[2-[4-(4-Methylcyclohexyl)cyclohexyl]ethyl]-2-(4,4,4-trifluorobutyl)cyclohexa-1,5-dien-1-ol
CID 71083736
(1S)-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexa-2,4-dien-1-ol
CID 90437523
1,6-Difluoro-5-(4-propylcyclohexyl)cyclohexa-2,4-dien-1-ol
CID 141308044
(4E,7S,8Z)-3-ethyl-8-[(1S,3E)-3-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-1,2-dimethylcyclohexyl]-7-methyldeca-4,8-dien-3-ol
CID 143095822
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
(3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol
CID 142281631
(3E,7E,11Z)-4,8-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol
CID 145235116
4-(4-Heptylcyclohexyl)cyclohexa-2,4-dien-1-ol
CID 132238074
1-Methyl-4-[2-(4-methylcyclohexyl)ethyl]cyclohexa-2,4-dien-1-ol
CID 141852340
(3E)-4,5-difluorohexa-1,3,5-trien-2-ol;1-methyl-4-[(E)-4-(4-methylcyclohexyl)but-1-enyl]cyclohexane
CID 141878340
(3E,7E,11Z)-3,7-difluoro-14,17-dimethyl-5,6,9,10,13-pentamethylidenenonadeca-1,3,7,11-tetraen-2-ol;propane
CID 142281630

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,6-difluorocyclohexa-2,4-dien-1-ol?
The IUPAC name of 4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,6-difluorocyclohexa-2,4-dien-1-ol (CID 174430877) is 4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,6-difluorocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,6-difluorocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,6-difluorocyclohexa-2,4-dien-1-ol is CCC1CCC(CCC2CCC(C3=CC(F)C(O)(F)C=C3)CC2)CC1.
What is the InChIKey of 4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,6-difluorocyclohexa-2,4-dien-1-ol?
The InChIKey is MCARBMCGVUJBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F2O/c1-2-16-3-5-17(6-4-16)7-8-18-9-11-19(12-10-18)20-13-14-22(24,25)21(23)15-20/h13-19,21,25H,2-12H2,1H3.
What are the key properties of 4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,6-difluorocyclohexa-2,4-dien-1-ol?
4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,6-difluorocyclohexa-2,4-dien-1-ol has a molecular weight of 352.51 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1,6-difluorocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 174430877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).