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

C16H13Cl3F2O4 — CID 54223620

IUPAC[(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OC(F)(F)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C16H13Cl3F2O4/c1-15(2)8(4-12(18)19)13(15)14(22)25-16(20,21)7-3-10-11(5-9(7)17)24-6-23-10/h3-5,8,13H,6H2,1-2H3
InChIKeyQEIGZOYFZLNKCU-UHFFFAOYSA-N
MW413.63 g/mol
LogP5.25
Rot. Bonds4

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

[(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54223620) has the molecular formula C16H13Cl3F2O4 and a molecular weight of 413.63 g/mol. Its IUPAC name is [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54223620
Molecular FormulaC16H13Cl3F2O4
Molecular Weight413.63 g/mol
Exact Mass411.98
IUPAC Name[(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OC(F)(F)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C16H13Cl3F2O4/c1-15(2)8(4-12(18)19)13(15)14(22)25-16(20,21)7-3-10-11(5-9(7)17)24-6-23-10/h3-5,8,13H,6H2,1-2H3
InChIKeyQEIGZOYFZLNKCU-UHFFFAOYSA-N
XLogP5.25
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 ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54223620) is [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(F)(F)c1cc2c(cc1Cl)OCO2.
What is the InChIKey of [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is QEIGZOYFZLNKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3F2O4/c1-15(2)8(4-12(18)19)13(15)14(22)25-16(20,21)7-3-10-11(5-9(7)17)24-6-23-10/h3-5,8,13H,6H2,1-2H3.
What are the key properties of [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
[(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 413.63 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-chloro-1,3-benzodioxol-5-yl)-difluoromethyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54223620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).