2-(pyrrolidin-1-yl)-5-(trifluoromethyl)benzamide

• ChemBase ID: 274248
• Molecular Formular: C12H13F3N2O
• Molecular Mass: 258.2396296
• Monoisotopic Mass: 258.09799771
• SMILES: c1(c(N2CCCC2)ccc(C(F)(F)F)c1)C(=O)N
• Canonical SMILES: NC(=O)c1cc(ccc1N1CCCC1)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O/c13-12(14,15)8-3-4-10(9(7-8)11(16)18)17-5-1-2-6-17/h3-4,7H,1-2,5-6H2,(H2,16,18)
• InChIKey: BTLWAIKULLYRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-5-(trifluoromethyl)benzamide
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-5-(trifluoromethyl)benzamide
• Synonyms: 2-(pyrrolidin-1-yl)-5-(trifluoromethyl)benzamide

Database IDs

• MDL Number: MFCD18838763
• PubChem SID: 164330158
• PubChem CID: 54593088

CALCULATED PROPERTIES

• Acid pKa: 14.418144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.21541
• LogD (pH = 7.4): 2.2155738
• Log P: 2.215576
• Molar Refractivity: 63.0797 cm^3
• Polarizability: 22.128424 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.272

Product Information

• Purity: 95%