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

C31H35F9O4 — CID 143908565

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

[3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol (PubChem CID 143908565) has the molecular formula C31H35F9O4 and a molecular weight of 642.60 g/mol. Its IUPAC name is [3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol.

Molecular Properties

• Compound Name: [3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol
• PubChem CID: 143908565
• Molecular Formula: C31H35F9O4
• Molecular Weight: 642.60 g/mol
• Exact Mass: 642.24
• IUPAC Name: [3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol
• SMILES: CC1CCC(C(COCO)CC2CCC(C(F)(F)Oc3cc(F)c(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)CC2)CC1
• InChI: InChI=1S/C31H35F9O4/c1-17-2-6-19(7-3-17)21(15-42-16-41)10-18-4-8-22(9-5-18)30(36,37)43-23-13-24(32)28(25(33)14-23)20-11-26(34)29(27(35)12-20)44-31(38,39)40/h11-14,17-19,21-22,41H,2-10,15-16H2,1H3
• InChIKey: HWSPKKBSGFZFAD-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.60
LogP ≤ 5	9.39
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]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol?

The IUPAC name of [3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol (CID 143908565) is [3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol.

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

The canonical SMILES for [3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol is CC1CCC(C(COCO)CC2CCC(C(F)(F)Oc3cc(F)c(-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]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol?

The InChIKey is HWSPKKBSGFZFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F9O4/c1-17-2-6-19(7-3-17)21(15-42-16-41)10-18-4-8-22(9-5-18)30(36,37)43-23-13-24(32)28(25(33)14-23)20-11-26(34)29(27(35)12-20)44-31(38,39)40/h11-14,17-19,21-22,41H,2-10,15-16H2,1H3.

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

[3-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol has a molecular weight of 642.60 g/mol, XLogP of 9.39, 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]-3,5-difluorophenoxy]-difluoromethyl]cyclohexyl]-2-(4-methylcyclohexyl)propoxy]methanol is sourced from PubChem (CID 143908565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).