2-chloro-2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl fluoride

• ChemBase ID: 100554
• Molecular Formular: C9H4ClF5O
• Molecular Mass: 258.572476
• Monoisotopic Mass: 257.98708353
• SMILES: FC(c1ccc(cc1)C(F)(C(=O)F)Cl)(F)F
• Canonical SMILES: FC(=O)C(c1ccc(cc1)C(F)(F)F)(Cl)F
• InChI: InChI=1S/C9H4ClF5O/c10-8(12,7(11)16)5-1-3-6(4-2-5)9(13,14)15/h1-4H
• InChIKey: RWTWTFZJTYBGQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl fluoride
• IUPAC Traditional name: 2-chloro-2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl fluoride
• Synonyms: 2-Chloro-2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl fluoride 98%

Database IDs

• MDL Number: MFCD04972728
• PubChem SID: 162086935
• PubChem CID: 44717753

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9360185
• LogD (pH = 7.4): 3.9360185
• Log P: 3.9360185
• Molar Refractivity: 47.6001 cm^3
• Polarizability: 17.162558 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true