1-(piperidin-2-ylmethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 264403
• Molecular Formular: C12H15F3N2O2
• Molecular Mass: 276.2549096
• Monoisotopic Mass: 276.10856239
• SMILES: c1(c(cn(c1)CC1NCCCC1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cn(cc1C(F)(F)F)CC1CCCCN1
• InChI: InChI=1S/C12H15F3N2O2/c13-12(14,15)10-7-17(6-9(10)11(18)19)5-8-3-1-2-4-16-8/h6-8,16H,1-5H2,(H,18,19)
• InChIKey: UQHODNJCIKJHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-2-ylmethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 1-(piperidin-2-ylmethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
• Synonyms: 1-(piperidin-2-ylmethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD16547505
• PubChem SID: 164320313
• PubChem CID: 47002198

CALCULATED PROPERTIES

• Acid pKa: 3.3231833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.115893304
• LogD (pH = 7.4): -0.11433833
• Log P: -0.11389307
• Molar Refractivity: 63.48 cm^3
• Polarizability: 23.395649 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.31

Product Information

• Purity: 95%