6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,2-benzothiazine

C11H12F3NOS — CID 145333582

IUPAC6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,2-benzothiazine
SMILESCOc1ccc2c(c1)C(CC(F)(F)F)CNS2
InChIInChI=1S/C11H12F3NOS/c1-16-8-2-3-10-9(4-8)7(6-15-17-10)5-11(12,13)14/h2-4,7,15H,5-6H2,1H3
InChIKeyQFHAOFMLGLTMQF-UHFFFAOYSA-N
MW263.28 g/mol
LogP3.34
Rot. Bonds2

About 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,2-benzothiazine

6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,2-benzothiazine (PubChem CID 145333582) has the molecular formula C11H12F3NOS and a molecular weight of 263.28 g/mol. Its IUPAC name is 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,2-benzothiazine.

Molecular Properties

Compound Name6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,2-benzothiazine
PubChem CID145333582
Molecular FormulaC11H12F3NOS
Molecular Weight263.28 g/mol
Exact Mass263.06
IUPAC Name6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,2-benzothiazine
SMILESCOc1ccc2c(c1)C(CC(F)(F)F)CNS2
InChIInChI=1S/C11H12F3NOS/c1-16-8-2-3-10-9(4-8)7(6-15-17-10)5-11(12,13)14/h2-4,7,15H,5-6H2,1H3
InChIKeyQFHAOFMLGLTMQF-UHFFFAOYSA-N
XLogP3.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,2-benzothiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,2-benzothiazine?
The IUPAC name of 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,2-benzothiazine (CID 145333582) is 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,2-benzothiazine.
What is the SMILES notation for 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,2-benzothiazine?
The canonical SMILES for 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,2-benzothiazine is COc1ccc2c(c1)C(CC(F)(F)F)CNS2.
What is the InChIKey of 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,2-benzothiazine?
The InChIKey is QFHAOFMLGLTMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NOS/c1-16-8-2-3-10-9(4-8)7(6-15-17-10)5-11(12,13)14/h2-4,7,15H,5-6H2,1H3.
What are the key properties of 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,2-benzothiazine?
6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,2-benzothiazine has a molecular weight of 263.28 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,2-benzothiazine is sourced from PubChem (CID 145333582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).