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

• ChemBase ID: 96449
• Molecular Formular: C14H12F3NO
• Molecular Mass: 267.2463896
• Monoisotopic Mass: 267.08709867
• SMILES: n1(c2ccc(cc2)C(F)(F)F)c(cc(c1C)C=O)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C14H12F3NO/c1-9-7-11(8-19)10(2)18(9)13-5-3-12(4-6-13)14(15,16)17/h3-8H,1-2H3
• InChIKey: FNMOTVDVAVQQDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00115175
• PubChem SID: 162083098
• PubChem CID: 2781522

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1491
• LogD (pH = 7.4): 3.1491
• Log P: 3.1491
• Molar Refractivity: 78.6675 cm^3
• Polarizability: 24.746372 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.616

Product Information

• Purity: 95%