1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane

C19H33F3O2 — CID 118181725

IUPAC1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane
SMILESCCCCCOC1CCC(C2CCC(OCC)C(F)C2F)CC1F
InChIInChI=1S/C19H33F3O2/c1-3-5-6-11-24-16-9-7-13(12-15(16)20)14-8-10-17(23-4-2)19(22)18(14)21/h13-19H,3-12H2,1-2H3
InChIKeyZVQQGQIMGPDNHR-UHFFFAOYSA-N
MW350.47 g/mol
LogP5.19
Rot. Bonds8

About 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane

1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane (PubChem CID 118181725) has the molecular formula C19H33F3O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane.

Molecular Properties

Compound Name1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane
PubChem CID118181725
Molecular FormulaC19H33F3O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC Name1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane
SMILESCCCCCOC1CCC(C2CCC(OCC)C(F)C2F)CC1F
InChIInChI=1S/C19H33F3O2/c1-3-5-6-11-24-16-9-7-13(12-15(16)20)14-8-10-17(23-4-2)19(22)18(14)21/h13-19H,3-12H2,1-2H3
InChIKeyZVQQGQIMGPDNHR-UHFFFAOYSA-N
XLogP5.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.47
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane?
The IUPAC name of 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane (CID 118181725) is 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane.
What is the SMILES notation for 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane?
The canonical SMILES for 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane is CCCCCOC1CCC(C2CCC(OCC)C(F)C2F)CC1F.
What is the InChIKey of 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane?
The InChIKey is ZVQQGQIMGPDNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3O2/c1-3-5-6-11-24-16-9-7-13(12-15(16)20)14-8-10-17(23-4-2)19(22)18(14)21/h13-19H,3-12H2,1-2H3.
What are the key properties of 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane?
1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane has a molecular weight of 350.47 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2,3-difluoro-4-(3-fluoro-4-pentoxycyclohexyl)cyclohexane is sourced from PubChem (CID 118181725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).