2-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

• ChemBase ID: 258563
• Molecular Formular: C11H12F3NS
• Molecular Mass: 247.2798896
• Monoisotopic Mass: 247.06425505
• SMILES: C(c1cc2c(SC(CCN2)C)cc1)(F)(F)F
• Canonical SMILES: CC1CCNc2c(S1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H12F3NS/c1-7-4-5-15-9-6-8(11(12,13)14)2-3-10(9)16-7/h2-3,6-7,15H,4-5H2,1H3
• InChIKey: PGAJISPDNBDXEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• IUPAC Traditional name: 2-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine
• Synonyms: 2-methyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1,5-benzothiazepine

Database IDs

• MDL Number: MFCD08271874
• PubChem SID: 164314473
• PubChem CID: 16228016

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0398934
• LogD (pH = 7.4): 3.0494206
• Log P: 3.0495434
• Molar Refractivity: 62.398 cm^3
• Polarizability: 22.21481 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.207

Product Information

• Purity: 95%