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

C16H15F6NO2S — CID 16661344

IUPACcyclobutyl-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]methanone
SMILESO=C(C1CCC1)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C16H15F6NO2S/c17-15(18,19)14(25,16(20,21)22)10-4-5-11-12(8-10)26-7-6-23(11)13(24)9-2-1-3-9/h4-5,8-9,25H,1-3,6-7H2
InChIKeyUCLJYMAUIGCOAE-UHFFFAOYSA-N
MW399.36 g/mol
LogP4.24
Rot. Bonds2

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

cyclobutyl-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]methanone (PubChem CID 16661344) has the molecular formula C16H15F6NO2S and a molecular weight of 399.36 g/mol. Its IUPAC name is cyclobutyl-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]methanone
PubChem CID16661344
Molecular FormulaC16H15F6NO2S
Molecular Weight399.36 g/mol
Exact Mass399.07
IUPAC Namecyclobutyl-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]methanone
SMILESO=C(C1CCC1)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIInChI=1S/C16H15F6NO2S/c17-15(18,19)14(25,16(20,21)22)10-4-5-11-12(8-10)26-7-6-23(11)13(24)9-2-1-3-9/h4-5,8-9,25H,1-3,6-7H2
InChIKeyUCLJYMAUIGCOAE-UHFFFAOYSA-N
XLogP4.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]methanone?
The IUPAC name of cyclobutyl-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]methanone (CID 16661344) is cyclobutyl-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]methanone.
What is the SMILES notation for cyclobutyl-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]methanone?
The canonical SMILES for cyclobutyl-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]methanone is O=C(C1CCC1)N1CCSc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21.
What is the InChIKey of cyclobutyl-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]methanone?
The InChIKey is UCLJYMAUIGCOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6NO2S/c17-15(18,19)14(25,16(20,21)22)10-4-5-11-12(8-10)26-7-6-23(11)13(24)9-2-1-3-9/h4-5,8-9,25H,1-3,6-7H2.
What are the key properties of cyclobutyl-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]methanone?
cyclobutyl-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]methanone has a molecular weight of 399.36 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,3-dihydro-1,4-benzothiazin-4-yl]methanone is sourced from PubChem (CID 16661344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).