2-[3-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3,5-difluorophenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-methylbenzene

C28H15F11O — CID 154529771

About 2-[3-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3,5-difluorophenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-methylbenzene

2-[3-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3,5-difluorophenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-methylbenzene (PubChem CID 154529771) has the molecular formula C28H15F11O and a molecular weight of 576.41 g/mol. Its IUPAC name is 2-[3-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3,5-difluorophenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-methylbenzene.

Molecular Properties

• Compound Name: 2-[3-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3,5-difluorophenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-methylbenzene
• PubChem CID: 154529771
• Molecular Formula: C28H15F11O
• Molecular Weight: 576.41 g/mol
• Exact Mass: 576.09
• IUPAC Name: 2-[3-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3,5-difluorophenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-methylbenzene
• SMILES: Cc1cc(F)c(CCC(F)(F)Oc2cc(F)c(-c3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C28H15F11O/c1-12-4-17(29)16(18(30)5-12)2-3-28(38,39)40-15-10-21(33)26(22(34)11-15)13-6-19(31)25(20(32)7-13)14-8-23(35)27(37)24(36)9-14/h4-11H,2-3H2,1H3
• InChIKey: LSZDSZGXOPNNBX-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.41
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3,5-difluorophenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-methylbenzene?

The IUPAC name of 2-[3-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3,5-difluorophenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-methylbenzene (CID 154529771) is 2-[3-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3,5-difluorophenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-methylbenzene.

What is the SMILES notation for 2-[3-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3,5-difluorophenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-methylbenzene?

The canonical SMILES for 2-[3-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3,5-difluorophenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-methylbenzene is Cc1cc(F)c(CCC(F)(F)Oc2cc(F)c(-c3cc(F)c(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)c(F)c1.

What is the InChIKey of 2-[3-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3,5-difluorophenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-methylbenzene?

The InChIKey is LSZDSZGXOPNNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F11O/c1-12-4-17(29)16(18(30)5-12)2-3-28(38,39)40-15-10-21(33)26(22(34)11-15)13-6-19(31)25(20(32)7-13)14-8-23(35)27(37)24(36)9-14/h4-11H,2-3H2,1H3.

What are the key properties of 2-[3-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3,5-difluorophenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-methylbenzene?

2-[3-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3,5-difluorophenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-methylbenzene has a molecular weight of 576.41 g/mol, XLogP of 9.19, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3,5-difluorophenoxy]-3,3-difluoropropyl]-1,3-difluoro-5-methylbenzene is sourced from PubChem (CID 154529771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).