1-(4-but-2-enoxy-2-fluorocyclohexyl)-4-ethoxy-2,3-difluorocyclohexane

C18H29F3O2 — CID 138631321

IUPAC1-(4-but-2-enoxy-2-fluorocyclohexyl)-4-ethoxy-2,3-difluorocyclohexane
SMILESCC=CCOC1CCC(C2CCC(OCC)C(F)C2F)C(F)C1
InChIInChI=1S/C18H29F3O2/c1-3-5-10-23-12-6-7-13(15(19)11-12)14-8-9-16(22-4-2)18(21)17(14)20/h3,5,12-18H,4,6-11H2,1-2H3
InChIKeyPRYTVAMZDUQTFX-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.58
Rot. Bonds6

About 1-(4-but-2-enoxy-2-fluorocyclohexyl)-4-ethoxy-2,3-difluorocyclohexane

1-(4-but-2-enoxy-2-fluorocyclohexyl)-4-ethoxy-2,3-difluorocyclohexane (PubChem CID 138631321) has the molecular formula C18H29F3O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1-(4-but-2-enoxy-2-fluorocyclohexyl)-4-ethoxy-2,3-difluorocyclohexane.

Molecular Properties

Compound Name1-(4-but-2-enoxy-2-fluorocyclohexyl)-4-ethoxy-2,3-difluorocyclohexane
PubChem CID138631321
Molecular FormulaC18H29F3O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name1-(4-but-2-enoxy-2-fluorocyclohexyl)-4-ethoxy-2,3-difluorocyclohexane
SMILESCC=CCOC1CCC(C2CCC(OCC)C(F)C2F)C(F)C1
InChIInChI=1S/C18H29F3O2/c1-3-5-10-23-12-6-7-13(15(19)11-12)14-8-9-16(22-4-2)18(21)17(14)20/h3,5,12-18H,4,6-11H2,1-2H3
InChIKeyPRYTVAMZDUQTFX-UHFFFAOYSA-N
XLogP4.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-but-2-enoxy-2-fluorocyclohexyl)-4-ethoxy-2,3-difluorocyclohexane?
The IUPAC name of 1-(4-but-2-enoxy-2-fluorocyclohexyl)-4-ethoxy-2,3-difluorocyclohexane (CID 138631321) is 1-(4-but-2-enoxy-2-fluorocyclohexyl)-4-ethoxy-2,3-difluorocyclohexane.
What is the SMILES notation for 1-(4-but-2-enoxy-2-fluorocyclohexyl)-4-ethoxy-2,3-difluorocyclohexane?
The canonical SMILES for 1-(4-but-2-enoxy-2-fluorocyclohexyl)-4-ethoxy-2,3-difluorocyclohexane is CC=CCOC1CCC(C2CCC(OCC)C(F)C2F)C(F)C1.
What is the InChIKey of 1-(4-but-2-enoxy-2-fluorocyclohexyl)-4-ethoxy-2,3-difluorocyclohexane?
The InChIKey is PRYTVAMZDUQTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3O2/c1-3-5-10-23-12-6-7-13(15(19)11-12)14-8-9-16(22-4-2)18(21)17(14)20/h3,5,12-18H,4,6-11H2,1-2H3.
What are the key properties of 1-(4-but-2-enoxy-2-fluorocyclohexyl)-4-ethoxy-2,3-difluorocyclohexane?
1-(4-but-2-enoxy-2-fluorocyclohexyl)-4-ethoxy-2,3-difluorocyclohexane has a molecular weight of 334.42 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-but-2-enoxy-2-fluorocyclohexyl)-4-ethoxy-2,3-difluorocyclohexane is sourced from PubChem (CID 138631321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).