2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-6-propylnaphthalene

C34H35F9O2 — CID 90179678

About 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-6-propylnaphthalene

2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-6-propylnaphthalene (PubChem CID 90179678) has the molecular formula C34H35F9O2 and a molecular weight of 646.63 g/mol. Its IUPAC name is 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-6-propylnaphthalene.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-6-propylnaphthalene
• PubChem CID: 90179678
• Molecular Formula: C34H35F9O2
• Molecular Weight: 646.63 g/mol
• Exact Mass: 646.25
• IUPAC Name: 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-6-propylnaphthalene
• SMILES: CCCc1ccc2cc(C3CCC(C(F)(F)OC4CCC(c5cc(F)c(C(F)(F)OC(F)(F)F)c(F)c5)CC4)CC3)ccc2c1
• InChI: InChI=1S/C34H35F9O2/c1-2-3-20-4-5-25-17-24(7-6-23(25)16-20)21-8-12-27(13-9-21)32(37,38)44-28-14-10-22(11-15-28)26-18-29(35)31(30(36)19-26)33(39,40)45-34(41,42)43/h4-7,16-19,21-22,27-28H,2-3,8-15H2,1H3
• InChIKey: OHQJNIVKTWSMTG-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.63
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-6-propylnaphthalene?

The IUPAC name of 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-6-propylnaphthalene (CID 90179678) is 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-6-propylnaphthalene.

What is the SMILES notation for 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-6-propylnaphthalene?

The canonical SMILES for 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-6-propylnaphthalene is CCCc1ccc2cc(C3CCC(C(F)(F)OC4CCC(c5cc(F)c(C(F)(F)OC(F)(F)F)c(F)c5)CC4)CC3)ccc2c1.

What is the InChIKey of 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-6-propylnaphthalene?

The InChIKey is OHQJNIVKTWSMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F9O2/c1-2-3-20-4-5-25-17-24(7-6-23(25)16-20)21-8-12-27(13-9-21)32(37,38)44-28-14-10-22(11-15-28)26-18-29(35)31(30(36)19-26)33(39,40)45-34(41,42)43/h4-7,16-19,21-22,27-28H,2-3,8-15H2,1H3.

What are the key properties of 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-6-propylnaphthalene?

2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-6-propylnaphthalene has a molecular weight of 646.63 g/mol, XLogP of 11.27, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]cyclohexyl]oxy-difluoromethyl]cyclohexyl]-6-propylnaphthalene is sourced from PubChem (CID 90179678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).