2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride

C17H9ClF6O6 — CID 154644895

About 2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride

2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride (PubChem CID 154644895) has the molecular formula C17H9ClF6O6 and a molecular weight of 458.69 g/mol. Its IUPAC name is 2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride.

Molecular Properties

• Compound Name: 2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride
• PubChem CID: 154644895
• Molecular Formula: C17H9ClF6O6
• Molecular Weight: 458.69 g/mol
• Exact Mass: 458.00
• IUPAC Name: 2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride
• SMILES: COc1c(Oc2cc3c(c(C)c2C(=O)Cl)OC(F)(F)O3)ccc(OC(F)(F)F)c1F
• InChI: InChI=1S/C17H9ClF6O6/c1-6-11(15(18)25)9(5-10-13(6)30-17(23,24)29-10)27-8-4-3-7(28-16(20,21)22)12(19)14(8)26-2/h3-5H,1-2H3
• InChIKey: RIDBZLOPTZLJBY-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.69
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride?

The IUPAC name of 2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride (CID 154644895) is 2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride.

What is the SMILES notation for 2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride?

The canonical SMILES for 2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride is COc1c(Oc2cc3c(c(C)c2C(=O)Cl)OC(F)(F)O3)ccc(OC(F)(F)F)c1F.

What is the InChIKey of 2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride?

The InChIKey is RIDBZLOPTZLJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF6O6/c1-6-11(15(18)25)9(5-10-13(6)30-17(23,24)29-10)27-8-4-3-7(28-16(20,21)22)12(19)14(8)26-2/h3-5H,1-2H3.

What are the key properties of 2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride?

2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride has a molecular weight of 458.69 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride is sourced from PubChem (CID 154644895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).