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

C34H59F3O — CID 90437050

IUPAC1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane
SMILESCCCCCCC1CCC(C2CCC(CCC3CCC(C4CCC(OCC)CC4)C(F)C3F)CC2)C(F)C1
InChIInChI=1S/C34H59F3O/c1-3-5-6-7-8-25-12-21-30(32(35)23-25)26-13-9-24(10-14-26)11-15-28-18-22-31(34(37)33(28)36)27-16-19-29(20-17-27)38-4-2/h24-34H,3-23H2,1-2H3
InChIKeyYEHFWTDINWGYOB-UHFFFAOYSA-N
MW540.84 g/mol
LogP10.60
Rot. Bonds12

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

1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane (PubChem CID 90437050) has the molecular formula C34H59F3O and a molecular weight of 540.84 g/mol. Its IUPAC name is 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane.

Molecular Properties

Compound Name1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane
PubChem CID90437050
Molecular FormulaC34H59F3O
Molecular Weight540.84 g/mol
Exact Mass540.45
IUPAC Name1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane
SMILESCCCCCCC1CCC(C2CCC(CCC3CCC(C4CCC(OCC)CC4)C(F)C3F)CC2)C(F)C1
InChIInChI=1S/C34H59F3O/c1-3-5-6-7-8-25-12-21-30(32(35)23-25)26-13-9-24(10-14-26)11-15-28-18-22-31(34(37)33(28)36)27-16-19-29(20-17-27)38-4-2/h24-34H,3-23H2,1-2H3
InChIKeyYEHFWTDINWGYOB-UHFFFAOYSA-N
XLogP10.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.84
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
The IUPAC name of 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane (CID 90437050) is 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane.
What is the SMILES notation for 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
The canonical SMILES for 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane is CCCCCCC1CCC(C2CCC(CCC3CCC(C4CCC(OCC)CC4)C(F)C3F)CC2)C(F)C1.
What is the InChIKey of 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
The InChIKey is YEHFWTDINWGYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59F3O/c1-3-5-6-7-8-25-12-21-30(32(35)23-25)26-13-9-24(10-14-26)11-15-28-18-22-31(34(37)33(28)36)27-16-19-29(20-17-27)38-4-2/h24-34H,3-23H2,1-2H3.
What are the key properties of 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane?
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane has a molecular weight of 540.84 g/mol, XLogP of 10.60, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[2-[4-(2-fluoro-4-hexylcyclohexyl)cyclohexyl]ethyl]cyclohexane is sourced from PubChem (CID 90437050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).