fluoro 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2,2-dichloroethenyl)-2-fluoro-3,3-dimethylcyclopropane-1-carboxylate

C16H13Cl3F2O4 — CID 88690601

IUPACfluoro 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2,2-dichloroethenyl)-2-fluoro-3,3-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(F)(C=C(Cl)Cl)C1(Cc1cc2c(cc1Cl)OCO2)C(=O)OF
InChIInChI=1S/C16H13Cl3F2O4/c1-14(2)15(13(22)25-21,16(14,20)6-12(18)19)5-8-3-10-11(4-9(8)17)24-7-23-10/h3-4,6H,5,7H2,1-2H3
InChIKeyVAZPTTDLEDYLKX-UHFFFAOYSA-N
MW413.63 g/mol
LogP5.09
Rot. Bonds4

About fluoro 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2,2-dichloroethenyl)-2-fluoro-3,3-dimethylcyclopropane-1-carboxylate

fluoro 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2,2-dichloroethenyl)-2-fluoro-3,3-dimethylcyclopropane-1-carboxylate (PubChem CID 88690601) has the molecular formula C16H13Cl3F2O4 and a molecular weight of 413.63 g/mol. Its IUPAC name is fluoro 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2,2-dichloroethenyl)-2-fluoro-3,3-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namefluoro 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2,2-dichloroethenyl)-2-fluoro-3,3-dimethylcyclopropane-1-carboxylate
PubChem CID88690601
Molecular FormulaC16H13Cl3F2O4
Molecular Weight413.63 g/mol
Exact Mass411.98
IUPAC Namefluoro 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2,2-dichloroethenyl)-2-fluoro-3,3-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(F)(C=C(Cl)Cl)C1(Cc1cc2c(cc1Cl)OCO2)C(=O)OF
InChIInChI=1S/C16H13Cl3F2O4/c1-14(2)15(13(22)25-21,16(14,20)6-12(18)19)5-8-3-10-11(4-9(8)17)24-7-23-10/h3-4,6H,5,7H2,1-2H3
InChIKeyVAZPTTDLEDYLKX-UHFFFAOYSA-N
XLogP5.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.63
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of fluoro 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2,2-dichloroethenyl)-2-fluoro-3,3-dimethylcyclopropane-1-carboxylate?
The IUPAC name of fluoro 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2,2-dichloroethenyl)-2-fluoro-3,3-dimethylcyclopropane-1-carboxylate (CID 88690601) is fluoro 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2,2-dichloroethenyl)-2-fluoro-3,3-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for fluoro 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2,2-dichloroethenyl)-2-fluoro-3,3-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for fluoro 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2,2-dichloroethenyl)-2-fluoro-3,3-dimethylcyclopropane-1-carboxylate is CC1(C)C(F)(C=C(Cl)Cl)C1(Cc1cc2c(cc1Cl)OCO2)C(=O)OF.
What is the InChIKey of fluoro 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2,2-dichloroethenyl)-2-fluoro-3,3-dimethylcyclopropane-1-carboxylate?
The InChIKey is VAZPTTDLEDYLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3F2O4/c1-14(2)15(13(22)25-21,16(14,20)6-12(18)19)5-8-3-10-11(4-9(8)17)24-7-23-10/h3-4,6H,5,7H2,1-2H3.
What are the key properties of fluoro 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2,2-dichloroethenyl)-2-fluoro-3,3-dimethylcyclopropane-1-carboxylate?
fluoro 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2,2-dichloroethenyl)-2-fluoro-3,3-dimethylcyclopropane-1-carboxylate has a molecular weight of 413.63 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(2,2-dichloroethenyl)-2-fluoro-3,3-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 88690601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).