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

C20H17F6NO2S — CID 16661647

IUPAC1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylethanone
SMILESCC1CN(C(=O)Cc2ccccc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C20H17F6NO2S/c1-12-11-27(17(28)9-13-5-3-2-4-6-13)15-8-7-14(10-16(15)30-12)18(29,19(21,22)23)20(24,25)26/h2-8,10,12,29H,9,11H2,1H3
InChIKeyGSSYATWCYIASKZ-UHFFFAOYSA-N
MW449.42 g/mol
LogP5.07
Rot. Bonds3

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-phenylethanone

1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylethanone (PubChem CID 16661647) has the molecular formula C20H17F6NO2S and a molecular weight of 449.42 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-phenylethanone.

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-phenylethanone
PubChem CID16661647
Molecular FormulaC20H17F6NO2S
Molecular Weight449.42 g/mol
Exact Mass449.09
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-phenylethanone
SMILESCC1CN(C(=O)Cc2ccccc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1
InChIInChI=1S/C20H17F6NO2S/c1-12-11-27(17(28)9-13-5-3-2-4-6-13)15-8-7-14(10-16(15)30-12)18(29,19(21,22)23)20(24,25)26/h2-8,10,12,29H,9,11H2,1H3
InChIKeyGSSYATWCYIASKZ-UHFFFAOYSA-N
XLogP5.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 55.07
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-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylethanone?
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-phenylethanone (CID 16661647) 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-phenylethanone.
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-phenylethanone?
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-phenylethanone is CC1CN(C(=O)Cc2ccccc2)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-phenylethanone?
The InChIKey is GSSYATWCYIASKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6NO2S/c1-12-11-27(17(28)9-13-5-3-2-4-6-13)15-8-7-14(10-16(15)30-12)18(29,19(21,22)23)20(24,25)26/h2-8,10,12,29H,9,11H2,1H3.
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-phenylethanone?
1-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylethanone has a molecular weight of 449.42 g/mol, XLogP of 5.07, 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-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-2-phenylethanone is sourced from PubChem (CID 16661647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).