5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

C30H18F12O3 — CID 89280338

About 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene

5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (PubChem CID 89280338) has the molecular formula C30H18F12O3 and a molecular weight of 654.45 g/mol. Its IUPAC name is 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
• PubChem CID: 89280338
• Molecular Formula: C30H18F12O3
• Molecular Weight: 654.45 g/mol
• Exact Mass: 654.11
• IUPAC Name: 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
• SMILES: CCCc1ccc(C(F)(F)Oc2ccc(C(F)(F)Oc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C30H18F12O3/c1-2-3-15-4-6-16(7-5-15)28(37,38)43-17-8-9-20(21(31)10-17)29(39,40)44-18-11-22(32)26(23(33)12-18)30(41,42)45-19-13-24(34)27(36)25(35)14-19/h4-14H,2-3H2,1H3
• InChIKey: WTMQGSGTNGXGGM-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.45
LogP ≤ 5	9.86
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 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

The IUPAC name of 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (CID 89280338) is 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

The canonical SMILES for 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is CCCc1ccc(C(F)(F)Oc2ccc(C(F)(F)Oc3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)c(F)c2)cc1.

What is the InChIKey of 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

The InChIKey is WTMQGSGTNGXGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F12O3/c1-2-3-15-4-6-16(7-5-15)28(37,38)43-17-8-9-20(21(31)10-17)29(39,40)44-18-11-22(32)26(23(33)12-18)30(41,42)45-19-13-24(34)27(36)25(35)14-19/h4-14H,2-3H2,1H3.

What are the key properties of 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?

5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene has a molecular weight of 654.45 g/mol, XLogP of 9.86, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[difluoro-(4-propylphenyl)methoxy]-2-fluorophenyl]-difluoromethoxy]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is sourced from PubChem (CID 89280338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).