1-(4-butoxycyclohexyl)-4-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluorocyclohexane

C34H59F3O2 — CID 90436951

IUPAC1-(4-butoxycyclohexyl)-4-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluorocyclohexane
SMILESCCCCOC1CCC(C2CCC(C3CCC(CCC4CCC(OCCCC)CC4F)CC3)C(F)C2F)CC1
InChIInChI=1S/C34H59F3O2/c1-3-5-21-38-28-16-13-26(14-17-28)31-20-19-30(33(36)34(31)37)25-10-7-24(8-11-25)9-12-27-15-18-29(23-32(27)35)39-22-6-4-2/h24-34H,3-23H2,1-2H3
InChIKeyOCNDPUVIRSAUGA-UHFFFAOYSA-N
MW556.84 g/mol
LogP9.97
Rot. Bonds13

About 1-(4-butoxycyclohexyl)-4-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluorocyclohexane

1-(4-butoxycyclohexyl)-4-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluorocyclohexane (PubChem CID 90436951) has the molecular formula C34H59F3O2 and a molecular weight of 556.84 g/mol. Its IUPAC name is 1-(4-butoxycyclohexyl)-4-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluorocyclohexane.

Molecular Properties

Compound Name1-(4-butoxycyclohexyl)-4-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluorocyclohexane
PubChem CID90436951
Molecular FormulaC34H59F3O2
Molecular Weight556.84 g/mol
Exact Mass556.45
IUPAC Name1-(4-butoxycyclohexyl)-4-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluorocyclohexane
SMILESCCCCOC1CCC(C2CCC(C3CCC(CCC4CCC(OCCCC)CC4F)CC3)C(F)C2F)CC1
InChIInChI=1S/C34H59F3O2/c1-3-5-21-38-28-16-13-26(14-17-28)31-20-19-30(33(36)34(31)37)25-10-7-24(8-11-25)9-12-27-15-18-29(23-32(27)35)39-22-6-4-2/h24-34H,3-23H2,1-2H3
InChIKeyOCNDPUVIRSAUGA-UHFFFAOYSA-N
XLogP9.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.84
LogP ≤ 59.97
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-(4-butoxycyclohexyl)-4-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluorocyclohexane?
The IUPAC name of 1-(4-butoxycyclohexyl)-4-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluorocyclohexane (CID 90436951) is 1-(4-butoxycyclohexyl)-4-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluorocyclohexane.
What is the SMILES notation for 1-(4-butoxycyclohexyl)-4-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluorocyclohexane?
The canonical SMILES for 1-(4-butoxycyclohexyl)-4-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluorocyclohexane is CCCCOC1CCC(C2CCC(C3CCC(CCC4CCC(OCCCC)CC4F)CC3)C(F)C2F)CC1.
What is the InChIKey of 1-(4-butoxycyclohexyl)-4-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluorocyclohexane?
The InChIKey is OCNDPUVIRSAUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59F3O2/c1-3-5-21-38-28-16-13-26(14-17-28)31-20-19-30(33(36)34(31)37)25-10-7-24(8-11-25)9-12-27-15-18-29(23-32(27)35)39-22-6-4-2/h24-34H,3-23H2,1-2H3.
What are the key properties of 1-(4-butoxycyclohexyl)-4-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluorocyclohexane?
1-(4-butoxycyclohexyl)-4-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluorocyclohexane has a molecular weight of 556.84 g/mol, XLogP of 9.97, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxycyclohexyl)-4-[4-[2-(4-butoxy-2-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluorocyclohexane is sourced from PubChem (CID 90436951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).