5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 258246
• Molecular Formular: C10H7F3N2S
• Molecular Mass: 244.2361896
• Monoisotopic Mass: 244.02820389
• SMILES: c1(ncc(s1)Cc1c(c(c(cc1)F)F)F)N
• Canonical SMILES: Nc1ncc(s1)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C10H7F3N2S/c11-7-2-1-5(8(12)9(7)13)3-6-4-15-10(14)16-6/h1-2,4H,3H2,(H2,14,15)
• InChIKey: FCGFLMKPFPJGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 5-(2,3,4-trifluorobenzyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD08442924
• PubChem SID: 164314156
• PubChem CID: 16769708

CALCULATED PROPERTIES

• Acid pKa: 17.366003
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9589207
• LogD (pH = 7.4): 3.1367502
• Log P: 3.1397018
• Molar Refractivity: 55.7646 cm^3
• Polarizability: 19.891697 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 2.534

Product Information

• Purity: 95%