1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoro-1-(4-fluorocyclohexen-1-yl)ethanol

C14H16F4O — CID 123627516

IUPAC1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoro-1-(4-fluorocyclohexen-1-yl)ethanol
SMILESOC(C1=CC=CCC1)(C1=CCC(F)CC1)C(F)(F)F
InChIInChI=1S/C14H16F4O/c15-12-8-6-11(7-9-12)13(19,14(16,17)18)10-4-2-1-3-5-10/h1-2,4,6,12,19H,3,5,7-9H2
InChIKeyWHSHMWCFGVDYJT-UHFFFAOYSA-N
MW276.27 g/mol
LogP4.00
Rot. Bonds2

About 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoro-1-(4-fluorocyclohexen-1-yl)ethanol

1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoro-1-(4-fluorocyclohexen-1-yl)ethanol (PubChem CID 123627516) has the molecular formula C14H16F4O and a molecular weight of 276.27 g/mol. Its IUPAC name is 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoro-1-(4-fluorocyclohexen-1-yl)ethanol.

Molecular Properties

Compound Name1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoro-1-(4-fluorocyclohexen-1-yl)ethanol
PubChem CID123627516
Molecular FormulaC14H16F4O
Molecular Weight276.27 g/mol
Exact Mass276.11
IUPAC Name1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoro-1-(4-fluorocyclohexen-1-yl)ethanol
SMILESOC(C1=CC=CCC1)(C1=CCC(F)CC1)C(F)(F)F
InChIInChI=1S/C14H16F4O/c15-12-8-6-11(7-9-12)13(19,14(16,17)18)10-4-2-1-3-5-10/h1-2,4,6,12,19H,3,5,7-9H2
InChIKeyWHSHMWCFGVDYJT-UHFFFAOYSA-N
XLogP4.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoro-1-(4-fluorocyclohexen-1-yl)ethanol with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol
CID 20760915
1,1,1,3,3,3-Hexafluoro-2-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopenta-1,3-dien-1-yl]cyclopenta-1,3-dien-1-yl]propan-2-ol
CID 23528230
1,1,1-Trifluoro-2-[4-(5-methylhexan-3-yl)cyclohexen-1-yl]but-3-en-2-ol
CID 68384493
1,1,1,3,3,3-hexafluoro-2-[(6R)-6-methyl-4-(5-methylhex-4-en-3-yl)cyclohexa-1,3-dien-1-yl]propan-2-ol
CID 89062357
[4-Cyclohexyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methanol
CID 89733506
6-Cyclohexyl-1-(trifluoromethyl)cyclohexa-3,5-diene-1,3-diol
CID 90387829
1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)-2-pentylcyclopent-2-en-1-ol
CID 101874587
1,1,1-Trifluoro-2-(4-methylcyclohexa-1,3-dien-1-yl)propan-2-ol
CID 123308603
2-[4-(5,5-Dimethylhexan-3-yl)cyclohexa-1,3-dien-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 123588636
1-Cyclohexa-1,3-dien-1-yl-1-cyclohex-2-en-1-yl-2,2,2-trifluoroethanol
CID 123737559
1,1,1,3,3,3-Hexafluoro-2-(4-pentan-3-ylcyclohexen-1-yl)propan-2-ol
CID 123883251
1-[4-(Fluoromethylidene)cyclohexa-1,5-dien-1-yl]cyclohexan-1-ol
CID 124020656

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoro-1-(4-fluorocyclohexen-1-yl)ethanol?
The IUPAC name of 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoro-1-(4-fluorocyclohexen-1-yl)ethanol (CID 123627516) is 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoro-1-(4-fluorocyclohexen-1-yl)ethanol.
What is the SMILES notation for 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoro-1-(4-fluorocyclohexen-1-yl)ethanol?
The canonical SMILES for 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoro-1-(4-fluorocyclohexen-1-yl)ethanol is OC(C1=CC=CCC1)(C1=CCC(F)CC1)C(F)(F)F.
What is the InChIKey of 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoro-1-(4-fluorocyclohexen-1-yl)ethanol?
The InChIKey is WHSHMWCFGVDYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4O/c15-12-8-6-11(7-9-12)13(19,14(16,17)18)10-4-2-1-3-5-10/h1-2,4,6,12,19H,3,5,7-9H2.
What are the key properties of 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoro-1-(4-fluorocyclohexen-1-yl)ethanol?
1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoro-1-(4-fluorocyclohexen-1-yl)ethanol has a molecular weight of 276.27 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,3-dien-1-yl-2,2,2-trifluoro-1-(4-fluorocyclohexen-1-yl)ethanol is sourced from PubChem (CID 123627516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).