3-amino-1-[4-(difluoromethoxy)phenyl]piperidin-2-one

• ChemBase ID: 282844
• Molecular Formular: C12H14F2N2O2
• Molecular Mass: 256.2485664
• Monoisotopic Mass: 256.10233414
• SMILES: N1(C(=O)C(N)CCC1)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)N1CCCC(C1=O)N)F
• InChI: InChI=1S/C12H14F2N2O2/c13-12(14)18-9-5-3-8(4-6-9)16-7-1-2-10(15)11(16)17/h3-6,10,12H,1-2,7,15H2
• InChIKey: NQNUYIFAYFLLID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[4-(difluoromethoxy)phenyl]piperidin-2-one
• IUPAC Traditional name: 3-amino-1-[4-(difluoromethoxy)phenyl]piperidin-2-one
• Synonyms: 3-amino-1-[4-(difluoromethoxy)phenyl]piperidin-2-one

Database IDs

• MDL Number: MFCD19434952
• PubChem SID: 180668375
• PubChem CID: 54595551

CALCULATED PROPERTIES

• Acid pKa: 18.225746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0441158
• LogD (pH = 7.4): 0.61546236
• Log P: 1.5377332
• Molar Refractivity: 61.155 cm^3
• Polarizability: 23.576117 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.98

Product Information

• Purity: 95%