1-[4-(difluoromethoxy)phenyl]piperidin-3-amine

• ChemBase ID: 283971
• Molecular Formular: C12H16F2N2O
• Molecular Mass: 242.2650464
• Monoisotopic Mass: 242.12306958
• SMILES: N1(c2ccc(OC(F)F)cc2)CC(N)CCC1
• Canonical SMILES: NC1CCCN(C1)c1ccc(cc1)OC(F)F
• InChI: InChI=1S/C12H16F2N2O/c13-12(14)17-11-5-3-10(4-6-11)16-7-1-2-9(15)8-16/h3-6,9,12H,1-2,7-8,15H2
• InChIKey: XVEVMUDJQHFOGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16499330
• PubChem SID: 180669502
• PubChem CID: 54595819

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49592453
• LogD (pH = 7.4): 0.15511172
• Log P: 2.5189574
• Molar Refractivity: 62.1197 cm^3
• Polarizability: 23.445269 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.193

Product Information

• Purity: 95%