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

C21H19F6NO2S — CID 16661497

IUPAC1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(c2ccccc2)Sc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C21H19F6NO2S/c1-12(2)18(29)28-11-17(13-6-4-3-5-7-13)31-16-10-14(8-9-15(16)28)19(30,20(22,23)24)21(25,26)27/h3-10,12,17,30H,11H2,1-2H3
InChIKeyQSUZEVRGJYDOLX-UHFFFAOYSA-N
MW463.44 g/mol
LogP5.83
Rot. Bonds3

About 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenyl-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-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one (PubChem CID 16661497) has the molecular formula C21H19F6NO2S and a molecular weight of 463.44 g/mol. Its IUPAC name is 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenyl-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-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one
PubChem CID16661497
Molecular FormulaC21H19F6NO2S
Molecular Weight463.44 g/mol
Exact Mass463.10
IUPAC Name1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(c2ccccc2)Sc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C21H19F6NO2S/c1-12(2)18(29)28-11-17(13-6-4-3-5-7-13)31-16-10-14(8-9-15(16)28)19(30,20(22,23)24)21(25,26)27/h3-10,12,17,30H,11H2,1-2H3
InChIKeyQSUZEVRGJYDOLX-UHFFFAOYSA-N
XLogP5.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenyl-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-phenyl-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-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one (CID 16661497) is 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenyl-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-phenyl-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-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC(c2ccccc2)Sc2cc(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-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one?
The InChIKey is QSUZEVRGJYDOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6NO2S/c1-12(2)18(29)28-11-17(13-6-4-3-5-7-13)31-16-10-14(8-9-15(16)28)19(30,20(22,23)24)21(25,26)27/h3-10,12,17,30H,11H2,1-2H3.
What are the key properties of 1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-phenyl-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-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one has a molecular weight of 463.44 g/mol, XLogP of 5.83, 3 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-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-methylpropan-1-one is sourced from PubChem (CID 16661497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).