3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile

• ChemBase ID: 253405
• Molecular Formular: C11H7F3N2OS
• Molecular Mass: 272.2462896
• Monoisotopic Mass: 272.02311851
• SMILES: c1(C(C(F)(F)F)(CC#N)O)nc2c(s1)cccc2
• Canonical SMILES: N#CCC(C(F)(F)F)(c1nc2c(s1)cccc2)O
• InChI: InChI=1S/C11H7F3N2OS/c12-11(13,14)10(17,5-6-15)9-16-7-3-1-2-4-8(7)18-9/h1-4,17H,5H2
• InChIKey: ZCTBKENXWAJCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile
• Synonyms: 3-(1,3-benzothiazol-2-yl)-4,4,4-trifluoro-3-hydroxybutanenitrile

Database IDs

• MDL Number: MFCD06680105
• PubChem SID: 164309315
• PubChem CID: 4784733

CALCULATED PROPERTIES

• Acid pKa: 8.937077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4350722
• LogD (pH = 7.4): 2.422826
• Log P: 2.4352438
• Molar Refractivity: 58.195 cm^3
• Polarizability: 22.82281 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.571

Product Information

• Purity: 95%