1-[1,2-dimethyl-4-(trifluoromethyl)-2,4-dihydrobenzo[h][3,1]benzothiazin-6-yl]-2,2,2-trifluoroethanone

C17H13F6NOS — CID 11090483

IUPAC1-[1,2-dimethyl-4-(trifluoromethyl)-2,4-dihydrobenzo[h][3,1]benzothiazin-6-yl]-2,2,2-trifluoroethanone
SMILESCC1SC(C(F)(F)F)c2cc(C(=O)C(F)(F)F)c3ccccc3c2N1C
InChIInChI=1S/C17H13F6NOS/c1-8-24(2)13-10-6-4-3-5-9(10)11(14(25)16(18,19)20)7-12(13)15(26-8)17(21,22)23/h3-8,15H,1-2H3
InChIKeyXOBAHOCVAWOQQW-UHFFFAOYSA-N
MW393.35 g/mol
LogP5.72
Rot. Bonds1

About 1-[1,2-dimethyl-4-(trifluoromethyl)-2,4-dihydrobenzo[h][3,1]benzothiazin-6-yl]-2,2,2-trifluoroethanone

1-[1,2-dimethyl-4-(trifluoromethyl)-2,4-dihydrobenzo[h][3,1]benzothiazin-6-yl]-2,2,2-trifluoroethanone (PubChem CID 11090483) has the molecular formula C17H13F6NOS and a molecular weight of 393.35 g/mol. Its IUPAC name is 1-[1,2-dimethyl-4-(trifluoromethyl)-2,4-dihydrobenzo[h][3,1]benzothiazin-6-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1,2-dimethyl-4-(trifluoromethyl)-2,4-dihydrobenzo[h][3,1]benzothiazin-6-yl]-2,2,2-trifluoroethanone
PubChem CID11090483
Molecular FormulaC17H13F6NOS
Molecular Weight393.35 g/mol
Exact Mass393.06
IUPAC Name1-[1,2-dimethyl-4-(trifluoromethyl)-2,4-dihydrobenzo[h][3,1]benzothiazin-6-yl]-2,2,2-trifluoroethanone
SMILESCC1SC(C(F)(F)F)c2cc(C(=O)C(F)(F)F)c3ccccc3c2N1C
InChIInChI=1S/C17H13F6NOS/c1-8-24(2)13-10-6-4-3-5-9(10)11(14(25)16(18,19)20)7-12(13)15(26-8)17(21,22)23/h3-8,15H,1-2H3
InChIKeyXOBAHOCVAWOQQW-UHFFFAOYSA-N
XLogP5.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.35
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1,2-dimethyl-4-(trifluoromethyl)-2,4-dihydrobenzo[h][3,1]benzothiazin-6-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1,2-dimethyl-4-(trifluoromethyl)-2,4-dihydrobenzo[h][3,1]benzothiazin-6-yl]-2,2,2-trifluoroethanone (CID 11090483) is 1-[1,2-dimethyl-4-(trifluoromethyl)-2,4-dihydrobenzo[h][3,1]benzothiazin-6-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1,2-dimethyl-4-(trifluoromethyl)-2,4-dihydrobenzo[h][3,1]benzothiazin-6-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1,2-dimethyl-4-(trifluoromethyl)-2,4-dihydrobenzo[h][3,1]benzothiazin-6-yl]-2,2,2-trifluoroethanone is CC1SC(C(F)(F)F)c2cc(C(=O)C(F)(F)F)c3ccccc3c2N1C.
What is the InChIKey of 1-[1,2-dimethyl-4-(trifluoromethyl)-2,4-dihydrobenzo[h][3,1]benzothiazin-6-yl]-2,2,2-trifluoroethanone?
The InChIKey is XOBAHOCVAWOQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F6NOS/c1-8-24(2)13-10-6-4-3-5-9(10)11(14(25)16(18,19)20)7-12(13)15(26-8)17(21,22)23/h3-8,15H,1-2H3.
What are the key properties of 1-[1,2-dimethyl-4-(trifluoromethyl)-2,4-dihydrobenzo[h][3,1]benzothiazin-6-yl]-2,2,2-trifluoroethanone?
1-[1,2-dimethyl-4-(trifluoromethyl)-2,4-dihydrobenzo[h][3,1]benzothiazin-6-yl]-2,2,2-trifluoroethanone has a molecular weight of 393.35 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,2-dimethyl-4-(trifluoromethyl)-2,4-dihydrobenzo[h][3,1]benzothiazin-6-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 11090483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).