2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene

C29H32F8O — CID 118343996

About 2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene

2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene (PubChem CID 118343996) has the molecular formula C29H32F8O and a molecular weight of 548.56 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene.

Molecular Properties

• Compound Name: 2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
• PubChem CID: 118343996
• Molecular Formula: C29H32F8O
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.23
• IUPAC Name: 2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
• SMILES: CCCC1CCC(c2cc(F)c(C3CCC(c4cc(F)c(OC(F)(F)C(F)F)c(F)c4)CC3)c(F)c2)CC1
• InChI: InChI=1S/C29H32F8O/c1-2-3-16-4-6-17(7-5-16)20-12-22(30)26(23(31)13-20)19-10-8-18(9-11-19)21-14-24(32)27(25(33)15-21)38-29(36,37)28(34)35/h12-19,28H,2-11H2,1H3
• InChIKey: JCCOWEHKCDXTBY-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?

The IUPAC name of 2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene (CID 118343996) is 2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene.

What is the SMILES notation for 2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?

The canonical SMILES for 2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene is CCCC1CCC(c2cc(F)c(C3CCC(c4cc(F)c(OC(F)(F)C(F)F)c(F)c4)CC3)c(F)c2)CC1.

What is the InChIKey of 2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?

The InChIKey is JCCOWEHKCDXTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F8O/c1-2-3-16-4-6-17(7-5-16)20-12-22(30)26(23(31)13-20)19-10-8-18(9-11-19)21-14-24(32)27(25(33)15-21)38-29(36,37)28(34)35/h12-19,28H,2-11H2,1H3.

What are the key properties of 2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?

2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene has a molecular weight of 548.56 g/mol, XLogP of 9.99, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3,5-difluoro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]cyclohexyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 118343996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).