3-[2-chloro-6-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol

C15H9ClF5N3O3S — CID 87086584

IUPAC3-[2-chloro-6-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
SMILESO=S1(=O)C(c2c(Cl)cccc2C(F)(F)F)=C(O)c2nccnc2N1CC(F)F
InChIInChI=1S/C15H9ClF5N3O3S/c16-8-3-1-2-7(15(19,20)21)10(8)13-12(25)11-14(23-5-4-22-11)24(6-9(17)18)28(13,26)27/h1-5,9,25H,6H2
InChIKeyQTANXLBYVBPGDO-UHFFFAOYSA-N
MW441.77 g/mol
LogP3.95
Rot. Bonds3

About 3-[2-chloro-6-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol

3-[2-chloro-6-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol (PubChem CID 87086584) has the molecular formula C15H9ClF5N3O3S and a molecular weight of 441.77 g/mol. Its IUPAC name is 3-[2-chloro-6-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol.

Molecular Properties

Compound Name3-[2-chloro-6-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
PubChem CID87086584
Molecular FormulaC15H9ClF5N3O3S
Molecular Weight441.77 g/mol
Exact Mass441.00
IUPAC Name3-[2-chloro-6-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
SMILESO=S1(=O)C(c2c(Cl)cccc2C(F)(F)F)=C(O)c2nccnc2N1CC(F)F
InChIInChI=1S/C15H9ClF5N3O3S/c16-8-3-1-2-7(15(19,20)21)10(8)13-12(25)11-14(23-5-4-22-11)24(6-9(17)18)28(13,26)27/h1-5,9,25H,6H2
InChIKeyQTANXLBYVBPGDO-UHFFFAOYSA-N
XLogP3.95
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.77
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-Chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
CID 59623730
3-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
CID 59623731
3-(2,3-Dichloro-6-fluorophenyl)-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
CID 59623739
3-(2-Chloro-3,6-difluoro-phenyl)-2,2-dioxo-1,2-dihydro-2-lambda-6-thia-1,5,8-triaza-naphthalen-4-ol
CID 59623744
1-(2,2-Difluoroethyl)-3-[5-methyl-2-(trifluoromethyl)phenyl]-2,2-dioxopyrazino[2,3-c]thiazin-4-ol
CID 59623746
3-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-5-oxido-2,2-dioxopyrazino[2,3-c]thiazin-5-ium-4-ol
CID 59623760
[3-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfonate
CID 59623761
[3-[4-Chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate
CID 59623763
3-(2,4-Dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine 2,2-dioxide
CID 59623766
[3-[2-Chloro-5-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] methanesulfinate
CID 89186569
3-[[2-Chloro-6-(trifluoromethyl)phenyl]methylsulfonyl-ethylamino]pyrazine-2-carboxylic acid
CID 141326691
3-[4-Chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-ol;[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-2,2-dioxopyrazino[2,3-c]thiazin-4-yl] trifluoromethanesulfonate;methane
CID 160512930

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The IUPAC name of 3-[2-chloro-6-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol (CID 87086584) is 3-[2-chloro-6-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol.
What is the SMILES notation for 3-[2-chloro-6-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The canonical SMILES for 3-[2-chloro-6-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol is O=S1(=O)C(c2c(Cl)cccc2C(F)(F)F)=C(O)c2nccnc2N1CC(F)F.
What is the InChIKey of 3-[2-chloro-6-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
The InChIKey is QTANXLBYVBPGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF5N3O3S/c16-8-3-1-2-7(15(19,20)21)10(8)13-12(25)11-14(23-5-4-22-11)24(6-9(17)18)28(13,26)27/h1-5,9,25H,6H2.
What are the key properties of 3-[2-chloro-6-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol?
3-[2-chloro-6-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol has a molecular weight of 441.77 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrazino[2,3-c]thiazin-4-ol is sourced from PubChem (CID 87086584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).