1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane

C37H65F3O — CID 90436970

IUPAC1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane
SMILESCCCCCCCC1CCC(CCC2CCC(C3CCC(C4CCC(OCCCC)CC4)C(F)C3F)CC2)C(F)C1
InChIInChI=1S/C37H65F3O/c1-3-5-7-8-9-10-28-14-18-31(35(38)26-28)17-13-27-11-15-29(16-12-27)33-23-24-34(37(40)36(33)39)30-19-21-32(22-20-30)41-25-6-4-2/h27-37H,3-26H2,1-2H3
InChIKeyYMTQKQUVJVIFFC-UHFFFAOYSA-N
MW582.92 g/mol
LogP11.77
Rot. Bonds15

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

1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane (PubChem CID 90436970) has the molecular formula C37H65F3O and a molecular weight of 582.92 g/mol. Its IUPAC name is 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane
PubChem CID90436970
Molecular FormulaC37H65F3O
Molecular Weight582.92 g/mol
Exact Mass582.50
IUPAC Name1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane
SMILESCCCCCCCC1CCC(CCC2CCC(C3CCC(C4CCC(OCCCC)CC4)C(F)C3F)CC2)C(F)C1
InChIInChI=1S/C37H65F3O/c1-3-5-7-8-9-10-28-14-18-31(35(38)26-28)17-13-27-11-15-29(16-12-27)33-23-24-34(37(40)36(33)39)30-19-21-32(22-20-30)41-25-6-4-2/h27-37H,3-26H2,1-2H3
InChIKeyYMTQKQUVJVIFFC-UHFFFAOYSA-N
XLogP11.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.92
LogP ≤ 511.77
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-butoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane (CID 90436970) is 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane is CCCCCCCC1CCC(CCC2CCC(C3CCC(C4CCC(OCCCC)CC4)C(F)C3F)CC2)C(F)C1.
What is the InChIKey of 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane?
The InChIKey is YMTQKQUVJVIFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H65F3O/c1-3-5-7-8-9-10-28-14-18-31(35(38)26-28)17-13-27-11-15-29(16-12-27)33-23-24-34(37(40)36(33)39)30-19-21-32(22-20-30)41-25-6-4-2/h27-37H,3-26H2,1-2H3.
What are the key properties of 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane?
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane has a molecular weight of 582.92 g/mol, XLogP of 11.77, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[2-(2-fluoro-4-heptylcyclohexyl)ethyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 90436970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).