3,5-difluoro-4-(piperidin-1-yl)aniline

• ChemBase ID: 247944
• Molecular Formular: C11H14F2N2
• Molecular Mass: 212.2390664
• Monoisotopic Mass: 212.1125049
• SMILES: c1(c(cc(cc1F)N)F)N1CCCCC1
• Canonical SMILES: Fc1cc(N)cc(c1N1CCCCC1)F
• InChI: InChI=1S/C11H14F2N2/c12-9-6-8(14)7-10(13)11(9)15-4-2-1-3-5-15/h6-7H,1-5,14H2
• InChIKey: CKKZUIOLIHARES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-(piperidin-1-yl)aniline
• IUPAC Traditional name: 3,5-difluoro-4-(piperidin-1-yl)aniline
• Synonyms: 3,5-difluoro-4-(piperidin-1-yl)aniline

Database IDs

• MDL Number: MFCD12778444
• PubChem SID: 164303854
• PubChem CID: 61016669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3767252
• LogD (pH = 7.4): 2.387988
• Log P: 2.3881338
• Molar Refractivity: 57.7618 cm^3
• Polarizability: 20.46732 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 2.486

Product Information

• Purity: 95%