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

C18H26F4O2 — CID 121476191

IUPAC2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-propyloxane
SMILESCCCC1CCC(CCC2=CC=C(OCC)C(F)(F)C2(F)F)OC1
InChIInChI=1S/C18H26F4O2/c1-3-5-13-6-9-15(24-12-13)10-7-14-8-11-16(23-4-2)18(21,22)17(14,19)20/h8,11,13,15H,3-7,9-10,12H2,1-2H3
InChIKeyVVSLAYYDXDCPDT-UHFFFAOYSA-N
MW350.40 g/mol
LogP5.49
Rot. Bonds7

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

2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-propyloxane (PubChem CID 121476191) has the molecular formula C18H26F4O2 and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-propyloxane.

Molecular Properties

Compound Name2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-propyloxane
PubChem CID121476191
Molecular FormulaC18H26F4O2
Molecular Weight350.40 g/mol
Exact Mass350.19
IUPAC Name2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-propyloxane
SMILESCCCC1CCC(CCC2=CC=C(OCC)C(F)(F)C2(F)F)OC1
InChIInChI=1S/C18H26F4O2/c1-3-5-13-6-9-15(24-12-13)10-7-14-8-11-16(23-4-2)18(21,22)17(14,19)20/h8,11,13,15H,3-7,9-10,12H2,1-2H3
InChIKeyVVSLAYYDXDCPDT-UHFFFAOYSA-N
XLogP5.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.40
LogP ≤ 55.49
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-propyloxane?
The IUPAC name of 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-propyloxane (CID 121476191) is 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-propyloxane.
What is the SMILES notation for 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-propyloxane?
The canonical SMILES for 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-propyloxane is CCCC1CCC(CCC2=CC=C(OCC)C(F)(F)C2(F)F)OC1.
What is the InChIKey of 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-propyloxane?
The InChIKey is VVSLAYYDXDCPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F4O2/c1-3-5-13-6-9-15(24-12-13)10-7-14-8-11-16(23-4-2)18(21,22)17(14,19)20/h8,11,13,15H,3-7,9-10,12H2,1-2H3.
What are the key properties of 2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-propyloxane?
2-[2-(4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-propyloxane has a molecular weight of 350.40 g/mol, XLogP of 5.49, 7 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-propyloxane is sourced from PubChem (CID 121476191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).