1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]azetidin-3-ol

• ChemBase ID: 61575
• Molecular Formular: C9H8ClF3N2O
• Molecular Mass: 252.6208296
• Monoisotopic Mass: 252.02772523
• SMILES: N1(c2ncc(C(F)(F)F)cc2Cl)CC(C1)O
• Canonical SMILES: OC1CN(C1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H8ClF3N2O/c10-7-1-5(9(11,12)13)2-14-8(7)15-3-6(16)4-15/h1-2,6,16H,3-4H2
• InChIKey: NKRNRHICOXFGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]azetidin-3-ol
• IUPAC Traditional name: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]azetidin-3-ol
• Synonyms: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]azetidin-3-ol; 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-azetidin-3-ol

Database IDs

• MDL Number: MFCD18266134
• PubChem SID: 162027316
• PubChem CID: 53557430

CALCULATED PROPERTIES

• Acid pKa: 14.760371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1339824
• LogD (pH = 7.4): 2.1380558
• Log P: 2.138108
• Molar Refractivity: 53.4152 cm^3
• Polarizability: 19.311882 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%