1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane

C31H53F3O2 — CID 90436973

IUPAC1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane
SMILESCCCOC1CCC(CCC2CCC(C3CCC(C4CCC(OCC)CC4)C(F)C3F)CC2)C(F)C1
InChIInChI=1S/C31H53F3O2/c1-3-19-36-26-16-13-24(29(32)20-26)10-7-21-5-8-22(9-6-21)27-17-18-28(31(34)30(27)33)23-11-14-25(15-12-23)35-4-2/h21-31H,3-20H2,1-2H3
InChIKeyQSMJWAGDIGFQNG-UHFFFAOYSA-N
MW514.76 g/mol
LogP8.80
Rot. Bonds10

About 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane

1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane (PubChem CID 90436973) has the molecular formula C31H53F3O2 and a molecular weight of 514.76 g/mol. Its IUPAC name is 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane
PubChem CID90436973
Molecular FormulaC31H53F3O2
Molecular Weight514.76 g/mol
Exact Mass514.40
IUPAC Name1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane
SMILESCCCOC1CCC(CCC2CCC(C3CCC(C4CCC(OCC)CC4)C(F)C3F)CC2)C(F)C1
InChIInChI=1S/C31H53F3O2/c1-3-19-36-26-16-13-24(29(32)20-26)10-7-21-5-8-22(9-6-21)27-17-18-28(31(34)30(27)33)23-11-14-25(15-12-23)35-4-2/h21-31H,3-20H2,1-2H3
InChIKeyQSMJWAGDIGFQNG-UHFFFAOYSA-N
XLogP8.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.76
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane (CID 90436973) is 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane is CCCOC1CCC(CCC2CCC(C3CCC(C4CCC(OCC)CC4)C(F)C3F)CC2)C(F)C1.
What is the InChIKey of 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane?
The InChIKey is QSMJWAGDIGFQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53F3O2/c1-3-19-36-26-16-13-24(29(32)20-26)10-7-21-5-8-22(9-6-21)27-17-18-28(31(34)30(27)33)23-11-14-25(15-12-23)35-4-2/h21-31H,3-20H2,1-2H3.
What are the key properties of 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane?
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane has a molecular weight of 514.76 g/mol, XLogP of 8.80, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-propoxycyclohexyl)ethyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 90436973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).