2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-amine

• ChemBase ID: 285173
• Molecular Formular: C7H9F3N2S
• Molecular Mass: 210.2199696
• Monoisotopic Mass: 210.04385396
• SMILES: c1(nc(sc1)C(N)(C)C)C(F)(F)F
• Canonical SMILES: CC(c1scc(n1)C(F)(F)F)(N)C
• InChI: InChI=1S/C7H9F3N2S/c1-6(2,11)5-12-4(3-13-5)7(8,9)10/h3H,11H2,1-2H3
• InChIKey: XJDKGJCEAKABFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-amine
• IUPAC Traditional name: 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-amine
• Synonyms: 2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propan-2-amine

Database IDs

• MDL Number: MFCD14628945
• PubChem SID: 180670704
• PubChem CID: 56828513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.431721
• LogD (pH = 7.4): 1.243966
• Log P: 2.0962024
• Molar Refractivity: 43.8757 cm^3
• Polarizability: 16.482412 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.145

Product Information

• Purity: 95%