4-cyclopropyl-5-{[3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 267728
• Molecular Formular: C14H14ClF3N2S
• Molecular Mass: 334.7875696
• Monoisotopic Mass: 334.0518318
• SMILES: c1(c(sc(n1)N)Cc1cc(C(F)(F)F)ccc1)C1CC1.Cl
• Canonical SMILES: Nc1nc(c(s1)Cc1cccc(c1)C(F)(F)F)C1CC1.Cl
• InChI: InChI=1S/C14H13F3N2S.ClH/c15-14(16,17)10-3-1-2-8(6-10)7-11-12(9-4-5-9)19-13(18)20-11;/h1-3,6,9H,4-5,7H2,(H2,18,19);1H
• InChIKey: JIYYSWQWVWLBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-5-{[3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4-cyclopropyl-5-{[3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-amine hydrochloride
• Synonyms: 4-cyclopropyl-5-{[3-(trifluoromethyl)phenyl]methyl}-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD16547632
• PubChem SID: 164323638
• PubChem CID: 47003100

CALCULATED PROPERTIES

• Acid pKa: 17.492798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.382154
• LogD (pH = 7.4): 4.498884
• Log P: 4.500611
• Molar Refractivity: 73.0798 cm^3
• Polarizability: 26.42979 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 4.072

Product Information

• Purity: 95%