2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile

• ChemBase ID: 232067
• Molecular Formular: C11H6F2N2S
• Molecular Mass: 236.2405464
• Monoisotopic Mass: 236.02197564
• SMILES: c1(nc(sc1)CC#N)c1c(ccc(c1)F)F
• Canonical SMILES: N#CCc1scc(n1)c1cc(F)ccc1F
• InChI: InChI=1S/C11H6F2N2S/c12-7-1-2-9(13)8(5-7)10-6-16-11(15-10)3-4-14/h1-2,5-6H,3H2
• InChIKey: XRMYMZPVRXRFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile
• IUPAC Traditional name: 2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetonitrile
• Synonyms: [4-(2,5-Difluoro-phenyl)-thiazol-2-yl]-acetonitrile

Database IDs

• MDL Number: MFCD04621707
• PubChem SID: 164287977
• PubChem CID: 2394062

CALCULATED PROPERTIES

• Acid pKa: 11.053378
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.023756
• LogD (pH = 7.4): 3.0236638
• Log P: 3.0237603
• Molar Refractivity: 56.2275 cm^3
• Polarizability: 21.967564 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.301

Product Information

• Purity: 95%