N-[2-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine

• ChemBase ID: 278676
• Molecular Formular: C13H18F2N2O
• Molecular Mass: 256.2916264
• Monoisotopic Mass: 256.13871965
• SMILES: N(c1c(OC(F)F)cccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Nc1ccccc1OC(F)F
• InChI: InChI=1S/C13H18F2N2O/c1-17-8-6-10(7-9-17)16-11-4-2-3-5-12(11)18-13(14)15/h2-5,10,13,16H,6-9H2,1H3
• InChIKey: AMQPZNPCLDLMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine
• IUPAC Traditional name: N-[2-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine
• Synonyms: N-[2-(difluoromethoxy)phenyl]-1-methylpiperidin-4-amine

Database IDs

• MDL Number: MFCD11158604
• PubChem SID: 164334586
• PubChem CID: 28623973

CALCULATED PROPERTIES

• Acid pKa: 18.881927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.83058715
• LogD (pH = 7.4): 0.85663885
• Log P: 2.2419171
• Molar Refractivity: 68.175 cm^3
• Polarizability: 25.274366 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.248

Product Information

• Purity: 95%