3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine

C16H9Cl2F6N3OS — CID 91578974

IUPAC3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine
SMILESFC(F)(F)COC1=C(c2ccc(Cl)cc2Cl)SN(CC(F)(F)F)c2nccnc21
InChIInChI=1S/C16H9Cl2F6N3OS/c17-8-1-2-9(10(18)5-8)13-12(28-7-16(22,23)24)11-14(26-4-3-25-11)27(29-13)6-15(19,20)21/h1-5H,6-7H2
InChIKeyDGPXGTXRUHJVHK-UHFFFAOYSA-N
MW476.23 g/mol
LogP6.22
Rot. Bonds4

About 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine

3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine (PubChem CID 91578974) has the molecular formula C16H9Cl2F6N3OS and a molecular weight of 476.23 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine
PubChem CID91578974
Molecular FormulaC16H9Cl2F6N3OS
Molecular Weight476.23 g/mol
Exact Mass474.97
IUPAC Name3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine
SMILESFC(F)(F)COC1=C(c2ccc(Cl)cc2Cl)SN(CC(F)(F)F)c2nccnc21
InChIInChI=1S/C16H9Cl2F6N3OS/c17-8-1-2-9(10(18)5-8)13-12(28-7-16(22,23)24)11-14(26-4-3-25-11)27(29-13)6-15(19,20)21/h1-5H,6-7H2
InChIKeyDGPXGTXRUHJVHK-UHFFFAOYSA-N
XLogP6.22
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.23
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine?
The IUPAC name of 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine (CID 91578974) is 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine?
The canonical SMILES for 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine is FC(F)(F)COC1=C(c2ccc(Cl)cc2Cl)SN(CC(F)(F)F)c2nccnc21.
What is the InChIKey of 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine?
The InChIKey is DGPXGTXRUHJVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2F6N3OS/c17-8-1-2-9(10(18)5-8)13-12(28-7-16(22,23)24)11-14(26-4-3-25-11)27(29-13)6-15(19,20)21/h1-5H,6-7H2.
What are the key properties of 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine?
3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine has a molecular weight of 476.23 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-4-(2,2,2-trifluoroethoxy)-1-(2,2,2-trifluoroethyl)pyrazino[2,3-c]thiazine is sourced from PubChem (CID 91578974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).