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

• ChemBase ID: 270731
• Molecular Formular: C9H9F3N2O
• Molecular Mass: 218.1757696
• Monoisotopic Mass: 218.06669758
• SMILES: N1(c2ncc(C(F)(F)F)cc2)CC(C1)O
• Canonical SMILES: OC1CN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O/c10-9(11,12)6-1-2-8(13-3-6)14-4-7(15)5-14/h1-3,7,15H,4-5H2
• InChIKey: VPLBLBXSZFGMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06808693
• PubChem SID: 164326641
• PubChem CID: 50990654

CALCULATED PROPERTIES

• Acid pKa: 14.76051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3584206
• LogD (pH = 7.4): 1.5313014
• Log P: 1.5340633
• Molar Refractivity: 48.6104 cm^3
• Polarizability: 17.290733 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%