1-[(2,6-difluorophenyl)methyl]piperidin-3-amine

• ChemBase ID: 272966
• Molecular Formular: C12H16F2N2
• Molecular Mass: 226.2656464
• Monoisotopic Mass: 226.12815496
• SMILES: c1(CN2CC(N)CCC2)c(F)cccc1F
• Canonical SMILES: NC1CCCN(C1)Cc1c(F)cccc1F
• InChI: InChI=1S/C12H16F2N2/c13-11-4-1-5-12(14)10(11)8-16-6-2-3-9(15)7-16/h1,4-5,9H,2-3,6-8,15H2
• InChIKey: QSQNAXKHJLRDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-difluorophenyl)methyl]piperidin-3-amine
• IUPAC Traditional name: 1-[(2,6-difluorophenyl)methyl]piperidin-3-amine
• Synonyms: 1-[(2,6-difluorophenyl)methyl]piperidin-3-amine

Database IDs

• MDL Number: MFCD14617540
• PubChem SID: 164328876
• PubChem CID: 54592706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2501516
• LogD (pH = 7.4): -0.30175236
• Log P: 1.8686272
• Molar Refractivity: 60.1945 cm^3
• Polarizability: 23.027117 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.278

Product Information

• Purity: 95%