3-(difluoromethoxy)piperidine; oxalic acid

• ChemBase ID: 268432
• Molecular Formular: C8H13F2NO5
• Molecular Mass: 241.1893264
• Monoisotopic Mass: 241.07617896
• SMILES: C(=O)(C(=O)O)O.C(OC1CNCCC1)(F)F
• Canonical SMILES: OC(=O)C(=O)O.FC(OC1CCCNC1)F
• InChI: InChI=1S/C6H11F2NO.C2H2O4/c7-6(8)10-5-2-1-3-9-4-5;3-1(4)2(5)6/h5-6,9H,1-4H2;(H,3,4)(H,5,6)
• InChIKey: YCAXTSZYGPXOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethoxy)piperidine; oxalic acid
• IUPAC Traditional name: 3-(difluoromethoxy)piperidine; oxalic acid
• Synonyms: 3-(difluoromethoxy)piperidine; oxalic acid

Database IDs

• MDL Number: MFCD16622116
• PubChem SID: 164324342
• PubChem CID: 47003317

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.036887
• LogD (pH = 7.4): -1.041033
• Log P: 1.1524688
• Molar Refractivity: 32.957 cm^3
• Polarizability: 12.868737 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.696

Product Information

• Purity: 95%