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

C17H9ClF6O6 — CID 154644895

IUPAC2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride
SMILESCOc1c(Oc2cc3c(c(C)c2C(=O)Cl)OC(F)(F)O3)ccc(OC(F)(F)F)c1F
InChIInChI=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
InChIKeyRIDBZLOPTZLJBY-UHFFFAOYSA-N
MW458.69 g/mol
LogP5.53
Rot. Bonds5

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 Name2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride
PubChem CID154644895
Molecular FormulaC17H9ClF6O6
Molecular Weight458.69 g/mol
Exact Mass458.00
IUPAC Name2,2-difluoro-6-[3-fluoro-2-methoxy-4-(trifluoromethoxy)phenoxy]-4-methyl-1,3-benzodioxole-5-carbonyl chloride
SMILESCOc1c(Oc2cc3c(c(C)c2C(=O)Cl)OC(F)(F)O3)ccc(OC(F)(F)F)c1F
InChIInChI=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
InChIKeyRIDBZLOPTZLJBY-UHFFFAOYSA-N
XLogP5.53
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).