2-[3-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-3,3-difluoropropyl]-6-ethoxy-3,4-difluoro-1-benzothiophene

C25H15F9O2S — CID 134408684

About 2-[3-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-3,3-difluoropropyl]-6-ethoxy-3,4-difluoro-1-benzothiophene

2-[3-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-3,3-difluoropropyl]-6-ethoxy-3,4-difluoro-1-benzothiophene (PubChem CID 134408684) has the molecular formula C25H15F9O2S and a molecular weight of 550.44 g/mol. Its IUPAC name is 2-[3-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-3,3-difluoropropyl]-6-ethoxy-3,4-difluoro-1-benzothiophene.

Molecular Properties

• Compound Name: 2-[3-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-3,3-difluoropropyl]-6-ethoxy-3,4-difluoro-1-benzothiophene
• PubChem CID: 134408684
• Molecular Formula: C25H15F9O2S
• Molecular Weight: 550.44 g/mol
• Exact Mass: 550.06
• IUPAC Name: 2-[3-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-3,3-difluoropropyl]-6-ethoxy-3,4-difluoro-1-benzothiophene
• SMILES: CCOc1cc(F)c2c(F)c(CCC(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)sc2c1
• InChI: InChI=1S/C25H15F9O2S/c1-2-35-12-7-16(28)22-20(10-12)37-19(24(22)32)3-4-25(33,34)36-13-8-14(26)21(15(27)9-13)11-5-17(29)23(31)18(30)6-11/h5-10H,2-4H2,1H3
• InChIKey: AEXTZPFMZMRKKA-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 18.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.44
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-3,3-difluoropropyl]-6-ethoxy-3,4-difluoro-1-benzothiophene?

The IUPAC name of 2-[3-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-3,3-difluoropropyl]-6-ethoxy-3,4-difluoro-1-benzothiophene (CID 134408684) is 2-[3-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-3,3-difluoropropyl]-6-ethoxy-3,4-difluoro-1-benzothiophene.

What is the SMILES notation for 2-[3-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-3,3-difluoropropyl]-6-ethoxy-3,4-difluoro-1-benzothiophene?

The canonical SMILES for 2-[3-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-3,3-difluoropropyl]-6-ethoxy-3,4-difluoro-1-benzothiophene is CCOc1cc(F)c2c(F)c(CCC(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)sc2c1.

What is the InChIKey of 2-[3-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-3,3-difluoropropyl]-6-ethoxy-3,4-difluoro-1-benzothiophene?

The InChIKey is AEXTZPFMZMRKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F9O2S/c1-2-35-12-7-16(28)22-20(10-12)37-19(24(22)32)3-4-25(33,34)36-13-8-14(26)21(15(27)9-13)11-5-17(29)23(31)18(30)6-11/h5-10H,2-4H2,1H3.

What are the key properties of 2-[3-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-3,3-difluoropropyl]-6-ethoxy-3,4-difluoro-1-benzothiophene?

2-[3-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-3,3-difluoropropyl]-6-ethoxy-3,4-difluoro-1-benzothiophene has a molecular weight of 550.44 g/mol, XLogP of 8.55, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenoxy]-3,3-difluoropropyl]-6-ethoxy-3,4-difluoro-1-benzothiophene is sourced from PubChem (CID 134408684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).