2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethan-1-amine

• ChemBase ID: 252125
• Molecular Formular: C10H9F3N2S
• Molecular Mass: 246.2520696
• Monoisotopic Mass: 246.04385396
• SMILES: n1c(sc2c1cc(C(F)(F)F)cc2)CCN
• Canonical SMILES: NCCc1nc2c(s1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H9F3N2S/c11-10(12,13)6-1-2-8-7(5-6)15-9(16-8)3-4-14/h1-2,5H,3-4,14H2
• InChIKey: ORMPPQIXDBKVSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethan-1-amine
• IUPAC Traditional name: 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethanamine
• Synonyms: 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethanamine

Database IDs

• MDL Number: MFCD08239625
• PubChem SID: 164308035
• PubChem CID: 7131976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.54862505
• LogD (pH = 7.4): 0.4771653
• Log P: 2.4272678
• Molar Refractivity: 55.6022 cm^3
• Polarizability: 21.814037 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.331

Product Information

• Purity: 95%