2,5-dimethyl-1-(2,3,4-trifluorophenyl)-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 255938
• Molecular Formular: C13H10F3NO
• Molecular Mass: 253.2198096
• Monoisotopic Mass: 253.07144861
• SMILES: n1(c2c(c(c(cc2)F)F)F)c(cc(c1C)C=O)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(c(c1F)F)F)C
• InChI: InChI=1S/C13H10F3NO/c1-7-5-9(6-18)8(2)17(7)11-4-3-10(14)12(15)13(11)16/h3-6H,1-2H3
• InChIKey: ZKNITCGSHSEZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(2,3,4-trifluorophenyl)-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 2,5-dimethyl-1-(2,3,4-trifluorophenyl)pyrrole-3-carbaldehyde
• Synonyms: 2,5-dimethyl-1-(2,3,4-trifluorophenyl)-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD08445070
• PubChem SID: 164311848
• PubChem CID: 16228491

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6848
• LogD (pH = 7.4): 2.6848
• Log P: 2.6848
• Molar Refractivity: 73.343 cm^3
• Polarizability: 22.844753 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 4.014

Product Information

• Purity: 95%