1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one

C15H15F6NO2S — CID 58857205

IUPAC1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C15H15F6NO2S/c1-8(2)12(23)22-5-6-25-11-7-9(3-4-10(11)22)13(24,14(16,17)18)15(19,20)21/h3-4,7-8,24H,5-6H2,1-2H3
InChIKeyDJLJLDGVDJGPEC-UHFFFAOYSA-N
MW387.35 g/mol
LogP4.09
Rot. Bonds2

About 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one

1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one (PubChem CID 58857205) has the molecular formula C15H15F6NO2S and a molecular weight of 387.35 g/mol. Its IUPAC name is 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one
PubChem CID58857205
Molecular FormulaC15H15F6NO2S
Molecular Weight387.35 g/mol
Exact Mass387.07
IUPAC Name1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C15H15F6NO2S/c1-8(2)12(23)22-5-6-25-11-7-9(3-4-10(11)22)13(24,14(16,17)18)15(19,20)21/h3-4,7-8,24H,5-6H2,1-2H3
InChIKeyDJLJLDGVDJGPEC-UHFFFAOYSA-N
XLogP4.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one (CID 58857205) is 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one?
The InChIKey is DJLJLDGVDJGPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6NO2S/c1-8(2)12(23)22-5-6-25-11-7-9(3-4-10(11)22)13(24,14(16,17)18)15(19,20)21/h3-4,7-8,24H,5-6H2,1-2H3.
What are the key properties of 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one?
1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one has a molecular weight of 387.35 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 58857205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).