5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene

C36H42F10O2 — CID 90180125

About 5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene

5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene (PubChem CID 90180125) has the molecular formula C36H42F10O2 and a molecular weight of 696.71 g/mol. Its IUPAC name is 5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
• PubChem CID: 90180125
• Molecular Formula: C36H42F10O2
• Molecular Weight: 696.71 g/mol
• Exact Mass: 696.30
• IUPAC Name: 5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
• SMILES: CCCC1CCC(C2CCC(C3CCC(C(F)(F)Oc4ccc(-c5cc(F)c(C(F)(F)OC(F)(F)F)c(F)c5)c(F)c4)CC3)CC2)CC1
• InChI: InChI=1S/C36H42F10O2/c1-2-3-21-4-6-22(7-5-21)23-8-10-24(11-9-23)25-12-14-27(15-13-25)34(40,41)47-28-16-17-29(30(37)20-28)26-18-31(38)33(32(39)19-26)35(42,43)48-36(44,45)46/h16-25,27H,2-15H2,1H3
• InChIKey: GHSCMKWBTHAUBD-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.71
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene?

The IUPAC name of 5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene (CID 90180125) is 5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene?

The canonical SMILES for 5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene is CCCC1CCC(C2CCC(C3CCC(C(F)(F)Oc4ccc(-c5cc(F)c(C(F)(F)OC(F)(F)F)c(F)c5)c(F)c4)CC3)CC2)CC1.

What is the InChIKey of 5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene?

The InChIKey is GHSCMKWBTHAUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F10O2/c1-2-3-21-4-6-22(7-5-21)23-8-10-24(11-9-23)25-12-14-27(15-13-25)34(40,41)47-28-16-17-29(30(37)20-28)26-18-31(38)33(32(39)19-26)35(42,43)48-36(44,45)46/h16-25,27H,2-15H2,1H3.

What are the key properties of 5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene?

5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene has a molecular weight of 696.71 g/mol, XLogP of 12.55, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[difluoro-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]methoxy]-2-fluorophenyl]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene is sourced from PubChem (CID 90180125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).