5-[4-[2-[4-[4-(3-ethoxy-1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene

C32H36F8O — CID 123596711

About 5-[4-[2-[4-[4-(3-ethoxy-1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene

5-[4-[2-[4-[4-(3-ethoxy-1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene (PubChem CID 123596711) has the molecular formula C32H36F8O and a molecular weight of 588.62 g/mol. Its IUPAC name is 5-[4-[2-[4-[4-(3-ethoxy-1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 5-[4-[2-[4-[4-(3-ethoxy-1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
• PubChem CID: 123596711
• Molecular Formula: C32H36F8O
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.26
• IUPAC Name: 5-[4-[2-[4-[4-(3-ethoxy-1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene
• SMILES: CCOCC(F)=C(F)c1ccc(C2CCC(CCC3CCC(c4cc(F)c(C(F)(F)F)c(F)c4)CC3)CC2)c(F)c1
• InChI: InChI=1S/C32H36F8O/c1-2-41-18-29(36)31(37)23-13-14-25(26(33)15-23)22-11-7-20(8-12-22)4-3-19-5-9-21(10-6-19)24-16-27(34)30(28(35)17-24)32(38,39)40/h13-17,19-22H,2-12,18H2,1H3
• InChIKey: ACCCXIXWPIOTET-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[4-(3-ethoxy-1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene?

The IUPAC name of 5-[4-[2-[4-[4-(3-ethoxy-1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene (CID 123596711) is 5-[4-[2-[4-[4-(3-ethoxy-1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene.

What is the SMILES notation for 5-[4-[2-[4-[4-(3-ethoxy-1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene?

The canonical SMILES for 5-[4-[2-[4-[4-(3-ethoxy-1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene is CCOCC(F)=C(F)c1ccc(C2CCC(CCC3CCC(c4cc(F)c(C(F)(F)F)c(F)c4)CC3)CC2)c(F)c1.

What is the InChIKey of 5-[4-[2-[4-[4-(3-ethoxy-1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene?

The InChIKey is ACCCXIXWPIOTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F8O/c1-2-41-18-29(36)31(37)23-13-14-25(26(33)15-23)22-11-7-20(8-12-22)4-3-19-5-9-21(10-6-19)24-16-27(34)30(28(35)17-24)32(38,39)40/h13-17,19-22H,2-12,18H2,1H3.

What are the key properties of 5-[4-[2-[4-[4-(3-ethoxy-1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene?

5-[4-[2-[4-[4-(3-ethoxy-1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene has a molecular weight of 588.62 g/mol, XLogP of 10.79, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[4-[4-(3-ethoxy-1,2-difluoroprop-1-enyl)-2-fluorophenyl]cyclohexyl]ethyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 123596711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).