1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene

C31H30F8O2 — CID 118858844

About 1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene

1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene (PubChem CID 118858844) has the molecular formula C31H30F8O2 and a molecular weight of 586.56 g/mol. Its IUPAC name is 1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene.

Molecular Properties

• Compound Name: 1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
• PubChem CID: 118858844
• Molecular Formula: C31H30F8O2
• Molecular Weight: 586.56 g/mol
• Exact Mass: 586.21
• IUPAC Name: 1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
• SMILES: CCCC1CCC(c2ccc(-c3ccc(CCC(F)(F)Oc4ccc(OC(F)(F)F)c(F)c4)c(F)c3F)cc2)CC1
• InChI: InChI=1S/C31H30F8O2/c1-2-3-19-4-6-20(7-5-19)21-8-10-22(11-9-21)25-14-12-23(28(33)29(25)34)16-17-30(35,36)40-24-13-15-27(26(32)18-24)41-31(37,38)39/h8-15,18-20H,2-7,16-17H2,1H3
• InChIKey: SIRLTZRSTNTTRZ-UHFFFAOYSA-N
• XLogP: 10.35
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.56
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene?

The IUPAC name of 1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene (CID 118858844) is 1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene.

What is the SMILES notation for 1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene?

The canonical SMILES for 1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene is CCCC1CCC(c2ccc(-c3ccc(CCC(F)(F)Oc4ccc(OC(F)(F)F)c(F)c4)c(F)c3F)cc2)CC1.

What is the InChIKey of 1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene?

The InChIKey is SIRLTZRSTNTTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F8O2/c1-2-3-19-4-6-20(7-5-19)21-8-10-22(11-9-21)25-14-12-23(28(33)29(25)34)16-17-30(35,36)40-24-13-15-27(26(32)18-24)41-31(37,38)39/h8-15,18-20H,2-7,16-17H2,1H3.

What are the key properties of 1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene?

1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene has a molecular weight of 586.56 g/mol, XLogP of 10.35, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-difluoro-3-[3-fluoro-4-(trifluoromethoxy)phenoxy]propyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 118858844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).