7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]

C12H12F3NS — CID 115097511

IUPAC7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]
SMILESFC(F)(F)c1ccc2c(c1)SC1(CCC1)CN2
InChIInChI=1S/C12H12F3NS/c13-12(14,15)8-2-3-9-10(6-8)17-11(7-16-9)4-1-5-11/h2-3,6,16H,1,4-5,7H2
InChIKeyDBDGCVQAKLJIDA-UHFFFAOYSA-N
MW259.30 g/mol
LogP4.15
Rot. Bonds

About 7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]

7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane] (PubChem CID 115097511) has the molecular formula C12H12F3NS and a molecular weight of 259.30 g/mol. Its IUPAC name is 7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane].

Molecular Properties

Compound Name7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]
PubChem CID115097511
Molecular FormulaC12H12F3NS
Molecular Weight259.30 g/mol
Exact Mass259.06
IUPAC Name7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]
SMILESFC(F)(F)c1ccc2c(c1)SC1(CCC1)CN2
InChIInChI=1S/C12H12F3NS/c13-12(14,15)8-2-3-9-10(6-8)17-11(7-16-9)4-1-5-11/h2-3,6,16H,1,4-5,7H2
InChIKeyDBDGCVQAKLJIDA-UHFFFAOYSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]?
The IUPAC name of 7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane] (CID 115097511) is 7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane].
What is the SMILES notation for 7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]?
The canonical SMILES for 7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane] is FC(F)(F)c1ccc2c(c1)SC1(CCC1)CN2.
What is the InChIKey of 7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]?
The InChIKey is DBDGCVQAKLJIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NS/c13-12(14,15)8-2-3-9-10(6-8)17-11(7-16-9)4-1-5-11/h2-3,6,16H,1,4-5,7H2.
What are the key properties of 7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane]?
7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane] has a molecular weight of 259.30 g/mol, XLogP of 4.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trifluoromethyl)spiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclobutane] is sourced from PubChem (CID 115097511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).