1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 230989
• Molecular Formular: C14H11ClF3NO
• Molecular Mass: 301.6914496
• Monoisotopic Mass: 301.04812632
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(c(c1)C(F)(F)F)Cl)C
• InChI: InChI=1S/C14H11ClF3NO/c1-8-5-10(7-20)9(2)19(8)11-3-4-13(15)12(6-11)14(16,17)18/h3-7H,1-2H3
• InChIKey: NDUFPAKPVKBVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(4-Chloro-3-trifluoromethyl-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• MDL Number: MFCD03964614
• PubChem SID: 164286899
• PubChem CID: 2060449

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6671
• LogD (pH = 7.4): 3.6671
• Log P: 3.6671
• Molar Refractivity: 83.4723 cm^3
• Polarizability: 26.704779 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 5.135

Product Information

• Purity: 95%