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

C16H17F6NO2S — CID 16661498

IUPAC1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one
SMILESCC1CN(C(=O)C(C)C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C16H17F6NO2S/c1-8(2)13(24)23-7-9(3)26-12-6-10(4-5-11(12)23)14(25,15(17,18)19)16(20,21)22/h4-6,8-9,25H,7H2,1-3H3
InChIKeyDQAQPDOMDRPKEM-UHFFFAOYSA-N
MW401.37 g/mol
LogP4.48
Rot. Bonds2

About 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-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-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one (PubChem CID 16661498) has the molecular formula C16H17F6NO2S and a molecular weight of 401.37 g/mol. Its IUPAC name is 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-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-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one
PubChem CID16661498
Molecular FormulaC16H17F6NO2S
Molecular Weight401.37 g/mol
Exact Mass401.09
IUPAC Name1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one
SMILESCC1CN(C(=O)C(C)C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C16H17F6NO2S/c1-8(2)13(24)23-7-9(3)26-12-6-10(4-5-11(12)23)14(25,15(17,18)19)16(20,21)22/h4-6,8-9,25H,7H2,1-3H3
InChIKeyDQAQPDOMDRPKEM-UHFFFAOYSA-N
XLogP4.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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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-methyl-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-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one (CID 16661498) is 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-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-methyl-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-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one is CC1CN(C(=O)C(C)C)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1.
What is the InChIKey of 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one?
The InChIKey is DQAQPDOMDRPKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6NO2S/c1-8(2)13(24)23-7-9(3)26-12-6-10(4-5-11(12)23)14(25,15(17,18)19)16(20,21)22/h4-6,8-9,25H,7H2,1-3H3.
What are the key properties of 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-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-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one has a molecular weight of 401.37 g/mol, XLogP of 4.48, 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-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 16661498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).