4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-benzothiazine

C12H12F3NS — CID 121000983

IUPAC4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-benzothiazine
SMILESCC(C)C1=NC(C(F)(F)F)Sc2ccccc21
InChIInChI=1S/C12H12F3NS/c1-7(2)10-8-5-3-4-6-9(8)17-11(16-10)12(13,14)15/h3-7,11H,1-2H3
InChIKeyJFRRWEYBPITXIZ-UHFFFAOYSA-N
MW259.30 g/mol
LogP4.13
Rot. Bonds1

About 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-benzothiazine

4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-benzothiazine (PubChem CID 121000983) has the molecular formula C12H12F3NS and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-benzothiazine.

Molecular Properties

Compound Name4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-benzothiazine
PubChem CID121000983
Molecular FormulaC12H12F3NS
Molecular Weight259.30 g/mol
Exact Mass259.06
IUPAC Name4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-benzothiazine
SMILESCC(C)C1=NC(C(F)(F)F)Sc2ccccc21
InChIInChI=1S/C12H12F3NS/c1-7(2)10-8-5-3-4-6-9(8)17-11(16-10)12(13,14)15/h3-7,11H,1-2H3
InChIKeyJFRRWEYBPITXIZ-UHFFFAOYSA-N
XLogP4.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-ethyl-5-phenyl-3-[(Z)-4,4,4-trifluorobut-1-enyl]-2H-1,4-benzothiazepine
CID 70103284
2-(2-Ethylsulfanylphenyl)-5-(trifluoromethyl)-3,4-dihydropyridine
CID 137396626
N-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-thiazin-6-imine
CID 141818409
(2Z,4E)-3-[1-(2-ethylsulfanylphenyl)propylideneamino]-5-(trifluoromethyl)hepta-2,4,6-triene-2-thiol
CID 145683288
5-Phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine
CID 154099520
5-Phenyl-7-(trifluoromethyl)-2,3-dihydro-1,4-benzothiazepine;hydrochloride
CID 162175311
8-Fluoro-2,2-dimethyl-1,3-benzothiazine
CID 176389943
N-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]methanimine
CID 102359555
1-(4-fluorophenyl)-N-methyl-1-[2-[(E)-prop-1-enyl]sulfanylphenyl]methanimine
CID 143446442
1-[2-[(E)-but-2-en-2-yl]sulfanylphenyl]-1-(2-fluorophenyl)-N-methylmethanimine
CID 143446863

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-benzothiazine?
The IUPAC name of 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-benzothiazine (CID 121000983) is 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-benzothiazine.
What is the SMILES notation for 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-benzothiazine?
The canonical SMILES for 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-benzothiazine is CC(C)C1=NC(C(F)(F)F)Sc2ccccc21.
What is the InChIKey of 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-benzothiazine?
The InChIKey is JFRRWEYBPITXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NS/c1-7(2)10-8-5-3-4-6-9(8)17-11(16-10)12(13,14)15/h3-7,11H,1-2H3.
What are the key properties of 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-benzothiazine?
4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-benzothiazine has a molecular weight of 259.30 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-(trifluoromethyl)-2H-1,3-benzothiazine is sourced from PubChem (CID 121000983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).