2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene

C25H17F9O2 — CID 123260273

About 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene

2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene (PubChem CID 123260273) has the molecular formula C25H17F9O2 and a molecular weight of 520.39 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene.

Molecular Properties

• Compound Name: 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene
• PubChem CID: 123260273
• Molecular Formula: C25H17F9O2
• Molecular Weight: 520.39 g/mol
• Exact Mass: 520.11
• IUPAC Name: 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene
• SMILES: CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(OC=CC(F)(F)F)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C25H17F9O2/c1-2-3-14-4-6-15(7-5-14)16-10-18(26)22(19(27)11-16)25(33,34)36-17-12-20(28)23(21(29)13-17)35-9-8-24(30,31)32/h4-13H,2-3H2,1H3
• InChIKey: KQCJZHPEMOMULX-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.39
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene?

The IUPAC name of 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene (CID 123260273) is 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene.

What is the SMILES notation for 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene?

The canonical SMILES for 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene is CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(OC=CC(F)(F)F)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene?

The InChIKey is KQCJZHPEMOMULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F9O2/c1-2-3-14-4-6-15(7-5-14)16-10-18(26)22(19(27)11-16)25(33,34)36-17-12-20(28)23(21(29)13-17)35-9-8-24(30,31)32/h4-13H,2-3H2,1H3.

What are the key properties of 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene?

2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene has a molecular weight of 520.39 g/mol, XLogP of 8.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-difluoro-4-(3,3,3-trifluoroprop-1-enoxy)phenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylphenyl)benzene is sourced from PubChem (CID 123260273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).