ethyl 2-[4,4-difluoro-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetate

C13H13Cl3F2N2O4S — CID 86708934

IUPACethyl 2-[4,4-difluoro-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetate
SMILESCCOC(=O)CN1CC(F)(F)CN(c2c(Cl)cc(Cl)cc2Cl)S1(=O)=O
InChIInChI=1S/C13H13Cl3F2N2O4S/c1-2-24-11(21)5-19-6-13(17,18)7-20(25(19,22)23)12-9(15)3-8(14)4-10(12)16/h3-4H,2,5-7H2,1H3
InChIKeyUAWYSIHVUAKALF-UHFFFAOYSA-N
MW437.68 g/mol
LogP3.21
Rot. Bonds4

About ethyl 2-[4,4-difluoro-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetate

ethyl 2-[4,4-difluoro-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetate (PubChem CID 86708934) has the molecular formula C13H13Cl3F2N2O4S and a molecular weight of 437.68 g/mol. Its IUPAC name is ethyl 2-[4,4-difluoro-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4,4-difluoro-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetate
PubChem CID86708934
Molecular FormulaC13H13Cl3F2N2O4S
Molecular Weight437.68 g/mol
Exact Mass435.96
IUPAC Nameethyl 2-[4,4-difluoro-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetate
SMILESCCOC(=O)CN1CC(F)(F)CN(c2c(Cl)cc(Cl)cc2Cl)S1(=O)=O
InChIInChI=1S/C13H13Cl3F2N2O4S/c1-2-24-11(21)5-19-6-13(17,18)7-20(25(19,22)23)12-9(15)3-8(14)4-10(12)16/h3-4H,2,5-7H2,1H3
InChIKeyUAWYSIHVUAKALF-UHFFFAOYSA-N
XLogP3.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.68
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4,4-difluoro-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4,4-difluoro-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetate?
The IUPAC name of ethyl 2-[4,4-difluoro-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetate (CID 86708934) is ethyl 2-[4,4-difluoro-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4,4-difluoro-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetate?
The canonical SMILES for ethyl 2-[4,4-difluoro-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetate is CCOC(=O)CN1CC(F)(F)CN(c2c(Cl)cc(Cl)cc2Cl)S1(=O)=O.
What is the InChIKey of ethyl 2-[4,4-difluoro-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetate?
The InChIKey is UAWYSIHVUAKALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3F2N2O4S/c1-2-24-11(21)5-19-6-13(17,18)7-20(25(19,22)23)12-9(15)3-8(14)4-10(12)16/h3-4H,2,5-7H2,1H3.
What are the key properties of ethyl 2-[4,4-difluoro-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetate?
ethyl 2-[4,4-difluoro-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetate has a molecular weight of 437.68 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4,4-difluoro-1,1-dioxo-6-(2,4,6-trichlorophenyl)-1,2,6-thiadiazinan-2-yl]acetate is sourced from PubChem (CID 86708934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).