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

• ChemBase ID: 265968
• Molecular Formular: C6H3F3N2S
• Molecular Mass: 192.1616296
• Monoisotopic Mass: 191.99690377
• SMILES: c1(nc(sc1)CC#N)C(F)(F)F
• Canonical SMILES: N#CCc1scc(n1)C(F)(F)F
• InChI: InChI=1S/C6H3F3N2S/c7-6(8,9)4-3-12-5(11-4)1-2-10/h3H,1H2
• InChIKey: DEYWGGKDOKCYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12131293
• PubChem SID: 164321878
• PubChem CID: 22496052

CALCULATED PROPERTIES

• Acid pKa: 10.9831
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.968978
• LogD (pH = 7.4): 1.9688661
• Log P: 1.9689795
• Molar Refractivity: 36.6322 cm^3
• Polarizability: 13.19066 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.907

Product Information

• Purity: 95%