1-[3-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 17890
• Molecular Formular: C12H8F3NO
• Molecular Mass: 239.1932296
• Monoisotopic Mass: 239.05579854
• SMILES: n1(c2cc(ccc2)C(F)(F)F)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H8F3NO/c13-12(14,15)9-3-1-4-10(7-9)16-6-2-5-11(16)8-17/h1-8H
• InChIKey: IKOMWABSKKZKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]pyrrole-2-carbaldehyde
• Synonyms: 1-(3-Trifluoromethyl-phenyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD02664871
• PubChem SID: 160981197
• PubChem CID: 3834485

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8843
• LogD (pH = 7.4): 2.8843
• Log P: 2.8843
• Molar Refractivity: 68.2456 cm^3
• Polarizability: 21.254333 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false