1-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 96609
• Molecular Formular: C12H8F3NO2
• Molecular Mass: 255.1926296
• Monoisotopic Mass: 255.05071316
• SMILES: n1(c2ccc(cc2)OC(F)(F)F)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C12H8F3NO2/c13-12(14,15)18-11-5-3-9(4-6-11)16-7-1-2-10(16)8-17/h1-8H
• InChIKey: FXVABXRDJLSWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-[4-(trifluoromethoxy)phenyl]pyrrole-2-carbaldehyde
• Synonyms: 1-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxaldehyde; 1-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 260442-97-5
• MDL Number: MFCD01571170
• PubChem SID: 162083258
• PubChem CID: 2781794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.684
• LogD (pH = 7.4): 3.684
• Log P: 3.684
• Molar Refractivity: 65.3422 cm^3
• Polarizability: 22.01916 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%