1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene

C29H27F7O2 — CID 118858944

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

1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene (PubChem CID 118858944) has the molecular formula C29H27F7O2 and a molecular weight of 540.52 g/mol. Its IUPAC name is 1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene.

Molecular Properties

• Compound Name: 1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
• PubChem CID: 118858944
• Molecular Formula: C29H27F7O2
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.19
• IUPAC Name: 1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
• SMILES: CCCC1CCC(c2ccc(-c3ccc(OCC(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c2F)CC1
• InChI: InChI=1S/C29H27F7O2/c1-2-3-17-4-6-18(7-5-17)22-12-13-23(27(33)26(22)32)19-8-10-20(11-9-19)37-16-29(35,36)38-21-14-24(30)28(34)25(31)15-21/h8-15,17-18H,2-7,16H2,1H3
• InChIKey: AQRTYGITMZIJDX-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene (CID 118858944) is 1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene.

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

The canonical SMILES for 1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene is CCCC1CCC(c2ccc(-c3ccc(OCC(F)(F)Oc4cc(F)c(F)c(F)c4)cc3)c(F)c2F)CC1.

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

The InChIKey is AQRTYGITMZIJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F7O2/c1-2-3-17-4-6-18(7-5-17)22-12-13-23(27(33)26(22)32)19-8-10-20(11-9-19)37-16-29(35,36)38-21-14-24(30)28(34)25(31)15-21/h8-15,17-18H,2-7,16H2,1H3.

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

1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene has a molecular weight of 540.52 g/mol, XLogP of 9.17, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 118858944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).