5-[3-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde

• ChemBase ID: 811541
• Molecular Formular: C12H7F3OS
• Molecular Mass: 256.2435896
• Monoisotopic Mass: 256.0169705
• SMILES: s1c(ccc1c1cc(ccc1)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1ccc(s1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H7F3OS/c13-12(14,15)9-3-1-2-8(6-9)11-5-4-10(7-16)17-11/h1-7H
• InChIKey: BUZGDMKPJZIHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-[3-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde
• Synonyms: 5-[3-(TRIFLUOROMETHYL)PHENYL]THIOPHENE-2-CARBALDEHYDE

Database IDs

• CAS Number: 886508-92-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1204095
• LogD (pH = 7.4): 4.1204095
• Log P: 4.1204095
• Molar Refractivity: 60.4259 cm^3
• Polarizability: 22.880714 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%