[3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol

C31H36F8O4 — CID 143908596

About [3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol

[3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol (PubChem CID 143908596) has the molecular formula C31H36F8O4 and a molecular weight of 624.61 g/mol. Its IUPAC name is [3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol.

Molecular Properties

• Compound Name: [3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol
• PubChem CID: 143908596
• Molecular Formula: C31H36F8O4
• Molecular Weight: 624.61 g/mol
• Exact Mass: 624.25
• IUPAC Name: [3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol
• SMILES: CC1CCC(C(COCO)CC2CCC(C(F)(F)Oc3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C31H36F8O4/c1-18-2-6-20(7-3-18)22(16-41-17-40)12-19-4-8-23(9-5-19)30(35,36)42-24-10-11-25(26(32)15-24)21-13-27(33)29(28(34)14-21)43-31(37,38)39/h10-11,13-15,18-20,22-23,40H,2-9,12,16-17H2,1H3
• InChIKey: PEXUZNCYYAAAKH-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.61
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol?

The IUPAC name of [3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol (CID 143908596) is [3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol.

What is the SMILES notation for [3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol?

The canonical SMILES for [3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol is CC1CCC(C(COCO)CC2CCC(C(F)(F)Oc3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1.

What is the InChIKey of [3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol?

The InChIKey is PEXUZNCYYAAAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F8O4/c1-18-2-6-20(7-3-18)22(16-41-17-40)12-19-4-8-23(9-5-19)30(35,36)42-24-10-11-25(26(32)15-24)21-13-27(33)29(28(34)14-21)43-31(37,38)39/h10-11,13-15,18-20,22-23,40H,2-9,12,16-17H2,1H3.

What are the key properties of [3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol?

[3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol has a molecular weight of 624.61 g/mol, XLogP of 9.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol is sourced from PubChem (CID 143908596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).