2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane

C22H32F4O2 — CID 121478627

IUPAC2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane
SMILESCCOC1=CC=C(CCC2CCC(C3CCC(C)CC3)CO2)C(F)(F)C1(F)F
InChIInChI=1S/C22H32F4O2/c1-3-27-20-13-10-18(21(23,24)22(20,25)26)9-12-19-11-8-17(14-28-19)16-6-4-15(2)5-7-16/h10,13,15-17,19H,3-9,11-12,14H2,1-2H3
InChIKeyUEXCUZUOACRGAU-UHFFFAOYSA-N
MW404.49 g/mol
LogP6.52
Rot. Bonds6

About 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane

2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane (PubChem CID 121478627) has the molecular formula C22H32F4O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane.

Molecular Properties

Compound Name2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane
PubChem CID121478627
Molecular FormulaC22H32F4O2
Molecular Weight404.49 g/mol
Exact Mass404.23
IUPAC Name2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane
SMILESCCOC1=CC=C(CCC2CCC(C3CCC(C)CC3)CO2)C(F)(F)C1(F)F
InChIInChI=1S/C22H32F4O2/c1-3-27-20-13-10-18(21(23,24)22(20,25)26)9-12-19-11-8-17(14-28-19)16-6-4-15(2)5-7-16/h10,13,15-17,19H,3-9,11-12,14H2,1-2H3
InChIKeyUEXCUZUOACRGAU-UHFFFAOYSA-N
XLogP6.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.49
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane?
The IUPAC name of 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane (CID 121478627) is 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane.
What is the SMILES notation for 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane?
The canonical SMILES for 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane is CCOC1=CC=C(CCC2CCC(C3CCC(C)CC3)CO2)C(F)(F)C1(F)F.
What is the InChIKey of 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane?
The InChIKey is UEXCUZUOACRGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F4O2/c1-3-27-20-13-10-18(21(23,24)22(20,25)26)9-12-19-11-8-17(14-28-19)16-6-4-15(2)5-7-16/h10,13,15-17,19H,3-9,11-12,14H2,1-2H3.
What are the key properties of 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane?
2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane has a molecular weight of 404.49 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-(4-methylcyclohexyl)oxane is sourced from PubChem (CID 121478627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).