3-{2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}propan-1-amine

• ChemBase ID: 45060
• Molecular Formular: C13H12F4N2S
• Molecular Mass: 304.3063928
• Monoisotopic Mass: 304.06573227
• SMILES: c1(nc(cs1)CCCN)c1cc(c(C(F)(F)F)cc1)F
• Canonical SMILES: NCCCc1csc(n1)c1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C13H12F4N2S/c14-11-6-8(3-4-10(11)13(15,16)17)12-19-9(7-20-12)2-1-5-18/h3-4,6-7H,1-2,5,18H2
• InChIKey: CUYOQVNXWSJVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}propan-1-amine
• IUPAC Traditional name: 3-{2-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}propan-1-amine
• Synonyms: 3-{2-[3-Fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}-1-propanamine

Database IDs

• MDL Number: MFCD12827831
• PubChem SID: 162049823
• PubChem CID: 45588360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39004967
• LogD (pH = 7.4): 0.91394234
• Log P: 3.4102736
• Molar Refractivity: 79.9637 cm^3
• Polarizability: 26.18844 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%