2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(2-ethoxyethyl)thiane

C28H24F8O2S — CID 122500733

About 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(2-ethoxyethyl)thiane

2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(2-ethoxyethyl)thiane (PubChem CID 122500733) has the molecular formula C28H24F8O2S and a molecular weight of 576.55 g/mol. Its IUPAC name is 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(2-ethoxyethyl)thiane.

Molecular Properties

• Compound Name: 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(2-ethoxyethyl)thiane
• PubChem CID: 122500733
• Molecular Formula: C28H24F8O2S
• Molecular Weight: 576.55 g/mol
• Exact Mass: 576.14
• IUPAC Name: 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(2-ethoxyethyl)thiane
• SMILES: CCOCCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)SC1
• InChI: InChI=1S/C28H24F8O2S/c1-2-37-8-7-15-3-6-25(39-14-15)17-11-21(30)26(22(31)12-17)28(35,36)38-18-4-5-19(20(29)13-18)16-9-23(32)27(34)24(33)10-16/h4-5,9-13,15,25H,2-3,6-8,14H2,1H3
• InChIKey: PPLXNNCIEFHHPK-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 18.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.55
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(2-ethoxyethyl)thiane?

The IUPAC name of 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(2-ethoxyethyl)thiane (CID 122500733) is 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(2-ethoxyethyl)thiane.

What is the SMILES notation for 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(2-ethoxyethyl)thiane?

The canonical SMILES for 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(2-ethoxyethyl)thiane is CCOCCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)SC1.

What is the InChIKey of 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(2-ethoxyethyl)thiane?

The InChIKey is PPLXNNCIEFHHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F8O2S/c1-2-37-8-7-15-3-6-25(39-14-15)17-11-21(30)26(22(31)12-17)28(35,36)38-18-4-5-19(20(29)13-18)16-9-23(32)27(34)24(33)10-16/h4-5,9-13,15,25H,2-3,6-8,14H2,1H3.

What are the key properties of 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(2-ethoxyethyl)thiane?

2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(2-ethoxyethyl)thiane has a molecular weight of 576.55 g/mol, XLogP of 8.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(2-ethoxyethyl)thiane is sourced from PubChem (CID 122500733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).