4-{2-[4-(trifluoromethyl)piperidin-1-yl]acetyl}-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 44490
• Molecular Formular: C13H15F3N2O2
• Molecular Mass: 288.2656096
• Monoisotopic Mass: 288.10856239
• SMILES: C1C(CCN(C1)CC(=O)c1cc([nH]c1)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1[nH]cc(c1)C(=O)CN1CCC(CC1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O2/c14-13(15,16)10-1-3-18(4-2-10)7-12(20)9-5-11(8-19)17-6-9/h5-6,8,10,17H,1-4,7H2
• InChIKey: MNSUSUVIFGCERK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(trifluoromethyl)piperidin-1-yl]acetyl}-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 4-{2-[4-(trifluoromethyl)piperidin-1-yl]acetyl}-1H-pyrrole-2-carbaldehyde
• Synonyms: 4-{[4-(Trifluoromethyl)piperidin-1-yl]acetyl}-1H-pyrrole-2-carboxaldehyde; 4-{2-[4-(Trifluoromethyl)piperidino]acetyl}-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD09864685
• PubChem SID: 162049253
• PubChem CID: 42544305

CALCULATED PROPERTIES

• Acid pKa: 10.854743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3158065
• LogD (pH = 7.4): 1.5454328
• Log P: 1.549459
• Molar Refractivity: 68.6586 cm^3
• Polarizability: 24.909315 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144 °C; 142-144°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%