2-(piperidin-4-yl)-5-(trifluoromethyl)aniline

• ChemBase ID: 285218
• Molecular Formular: C12H15F3N2
• Molecular Mass: 244.2561096
• Monoisotopic Mass: 244.11873315
• SMILES: C(c1cc(c(cc1)C1CCNCC1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1C1CCNCC1)C(F)(F)F
• InChI: InChI=1S/C12H15F3N2/c13-12(14,15)9-1-2-10(11(16)7-9)8-3-5-17-6-4-8/h1-2,7-8,17H,3-6,16H2
• InChIKey: ZPSHOXCULHNASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(piperidin-4-yl)-5-(trifluoromethyl)aniline
• Synonyms: 2-(piperidin-4-yl)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD17486505
• PubChem SID: 180670749
• PubChem CID: 56828115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0965861
• LogD (pH = 7.4): -0.4488234
• Log P: 2.1272333
• Molar Refractivity: 62.1531 cm^3
• Polarizability: 22.440752 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.189

Product Information

• Purity: 95%