1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane

C32H55F3O — CID 90437548

IUPAC1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane
SMILESCCCCOC1CCC(C2CCC(CCCC3CCC(C4CCC(C)CC4F)CC3)C(F)C2F)CC1
InChIInChI=1S/C32H55F3O/c1-3-4-20-36-27-16-13-25(14-17-27)29-19-15-26(31(34)32(29)35)7-5-6-23-9-11-24(12-10-23)28-18-8-22(2)21-30(28)33/h22-32H,3-21H2,1-2H3
InChIKeyOPVDEFLMCXMBFC-UHFFFAOYSA-N
MW512.79 g/mol
LogP9.82
Rot. Bonds10

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

1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane (PubChem CID 90437548) has the molecular formula C32H55F3O and a molecular weight of 512.79 g/mol. Its IUPAC name is 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane.

Molecular Properties

Compound Name1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane
PubChem CID90437548
Molecular FormulaC32H55F3O
Molecular Weight512.79 g/mol
Exact Mass512.42
IUPAC Name1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane
SMILESCCCCOC1CCC(C2CCC(CCCC3CCC(C4CCC(C)CC4F)CC3)C(F)C2F)CC1
InChIInChI=1S/C32H55F3O/c1-3-4-20-36-27-16-13-25(14-17-27)29-19-15-26(31(34)32(29)35)7-5-6-23-9-11-24(12-10-23)28-18-8-22(2)21-30(28)33/h22-32H,3-21H2,1-2H3
InChIKeyOPVDEFLMCXMBFC-UHFFFAOYSA-N
XLogP9.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.79
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane with MolForge

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Related Compounds

1-(4-butoxycyclohexyl)-2,3-difluoro-4-[[4-[(1S)-2-fluoro-4-methylcyclohexyl]cyclohexyl]methoxy]cyclohexane
CID 90437547
cis-(1R,2S)-2,3-difluoro-1-[4-[3-(2-fluoro-4-methylcyclohexyl)propyl]cyclohexyl]-4-(4-pentylcyclohexyl)cyclohexane
CID 90437111
1-[2-[4-(4-ethyl-2-fluorocyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437161
1-(4-ethoxycyclohexyl)-2-fluoro-4-pentylcyclohexane
CID 140706991
(3S)-1-cyclohexyl-2,3-difluoro-4-[2-[4-(2-fluoro-4-pentylcyclohexyl)cyclohexyl]ethyl]cyclohexane
CID 90437163
4-(4-butylcyclohexyl)-2-fluoro-1-(4-methylcyclohexyl)cyclohexane
CID 70911437
(2S)-1-[4-[2-(2,3-difluoro-4-methylcyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)cyclohexane
CID 90437368
(3R)-1-[4-[2-(4-butyl-3-fluorocyclohexyl)ethyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)cyclohexane
CID 90437445
1-butoxy-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 140626220
2-fluoro-1-[4-[2-(4-fluorocyclohexyl)ethyl]cyclohexyl]-4-methylcyclohexane
CID 67890085
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorocyclohexane
CID 140565841
1-butoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 71106589

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane?
The IUPAC name of 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane (CID 90437548) is 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane.
What is the SMILES notation for 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane?
The canonical SMILES for 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane is CCCCOC1CCC(C2CCC(CCCC3CCC(C4CCC(C)CC4F)CC3)C(F)C2F)CC1.
What is the InChIKey of 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane?
The InChIKey is OPVDEFLMCXMBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55F3O/c1-3-4-20-36-27-16-13-25(14-17-27)29-19-15-26(31(34)32(29)35)7-5-6-23-9-11-24(12-10-23)28-18-8-22(2)21-30(28)33/h22-32H,3-21H2,1-2H3.
What are the key properties of 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane?
1-(4-butoxycyclohexyl)-2,3-difluoro-4-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane has a molecular weight of 512.79 g/mol, XLogP of 9.82, 10 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-[3-[4-(2-fluoro-4-methylcyclohexyl)cyclohexyl]propyl]cyclohexane is sourced from PubChem (CID 90437548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).