2-(azetidin-3-yloxy)-5-(trifluoromethyl)pyridine; trifluoroacetic acid

• ChemBase ID: 46106
• Molecular Formular: C11H10F6N2O3
• Molecular Mass: 332.1991192
• Monoisotopic Mass: 332.05956151
• SMILES: C(c1cnc(OC2CNC2)cc1)(F)(F)F.O=C(C(F)(F)F)O
• Canonical SMILES: FC(c1ccc(nc1)OC1CNC1)(F)F.OC(=O)C(F)(F)F
• InChI: InChI=1S/C9H9F3N2O.C2HF3O2/c10-9(11,12)6-1-2-8(14-3-6)15-7-4-13-5-7;3-2(4,5)1(6)7/h1-3,7,13H,4-5H2;(H,6,7)
• InChIKey: MJOSWEJTWUYZNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azetidin-3-yloxy)-5-(trifluoromethyl)pyridine; trifluoroacetic acid
• IUPAC Traditional name: 2-(azetidin-3-yloxy)-5-(trifluoromethyl)pyridine; trifluoroacetic acid
• Synonyms: 2-(3-Azetidinyloxy)-5-(trifluoromethyl) pyridine trifluoroacetate

Database IDs

• MDL Number: MFCD21605758
• PubChem SID: 162050869
• PubChem CID: 71299294

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1980306
• LogD (pH = 7.4): 0.4807521
• Log P: 1.5940468
• Molar Refractivity: 47.0771 cm^3
• Polarizability: 17.68033 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false