2-(piperidin-1-yl)-5-(trifluoromethyl)aniline

• ChemBase ID: 8839
• Molecular Formular: C12H15F3N2
• Molecular Mass: 244.2561096
• Monoisotopic Mass: 244.11873315
• SMILES: C1CN(CCC1)c1ccc(cc1N)C(F)(F)F
• Canonical SMILES: Nc1cc(ccc1N1CCCCC1)C(F)(F)F
• InChI: InChI=1S/C12H15F3N2/c13-12(14,15)9-4-5-11(10(16)8-9)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,16H2
• InChIKey: BERRRZOJDANPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-1-yl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(piperidin-1-yl)-5-(trifluoromethyl)aniline
• Synonyms: 3-Amino-4-(1-piperidinyl)benzotrifluoride; 2-(1-Piperidinyl)-5-(trifluoromethyl)aniline; 2-(piperidin-1-yl)-5-(trifluoromethyl)aniline; N-(2-Amino-4-trifluoromethylphenyl)piperidine; N-[2-Amino-4-(trifluoromethyl)phenyl]piperidine 97%; 2-Piperidin-1-yl-5-trifluoromethyl-phenylamine; 2-(1-哌啶基)-5-(三氟甲基)苯胺

Database IDs

• CAS Number: 1496-40-8; 27429-68-1
• MDL Number: MFCD00042161
• PubChem SID: 160972146
• PubChem CID: 694756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9291875
• LogD (pH = 7.4): 2.979892
• Log P: 2.9805784
• Molar Refractivity: 63.3027 cm^3
• Polarizability: 22.157457 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43°C; 52 - 54°C
• Hydrophobicity(logP): 3.736

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 95%; 97%