4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile

• ChemBase ID: 258245
• Molecular Formular: C12H8F3N3S
• Molecular Mass: 283.2722296
• Monoisotopic Mass: 283.03910293
• SMILES: C(c1c(Cc2sc(nc2)N)ccc(C#N)c1)(F)(F)F
• Canonical SMILES: N#Cc1ccc(c(c1)C(F)(F)F)Cc1cnc(s1)N
• InChI: InChI=1S/C12H8F3N3S/c13-12(14,15)10-3-7(5-16)1-2-8(10)4-9-6-18-11(17)19-9/h1-3,6H,4H2,(H2,17,18)
• InChIKey: RREGAHBRLATPIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile
• Synonyms: 4-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)benzonitrile

Database IDs

• MDL Number: MFCD09051025
• PubChem SID: 164314155
• PubChem CID: 16778535

CALCULATED PROPERTIES

• Acid pKa: 17.409412
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.255546
• LogD (pH = 7.4): 3.442394
• Log P: 3.4455407
• Molar Refractivity: 66.8107 cm^3
• Polarizability: 23.648373 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 2.561

Product Information

• Purity: 95%