4-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-amine

• ChemBase ID: 270797
• Molecular Formular: C9H7F3N2OS
• Molecular Mass: 248.2248896
• Monoisotopic Mass: 248.02311851
• SMILES: n1c(sc2c1c(OCC(F)(F)F)ccc2)N
• Canonical SMILES: FC(COc1cccc2c1nc(s2)N)(F)F
• InChI: InChI=1S/C9H7F3N2OS/c10-9(11,12)4-15-5-2-1-3-6-7(5)14-8(13)16-6/h1-3H,4H2,(H2,13,14)
• InChIKey: MWKAAIQKVGOALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-amine
• Synonyms: 4-(2,2,2-trifluoroethoxy)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11189729
• PubChem SID: 164326707
• PubChem CID: 28941925

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7590704
• LogD (pH = 7.4): 2.76613
• Log P: 2.7662208
• Molar Refractivity: 53.2157 cm^3
• Polarizability: 20.49335 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 17.10056

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 2.919

Product Information

• Purity: 95%