2-chloro-N-(pentafluorophenyl)propanamide

• ChemBase ID: 253873
• Molecular Formular: C9H5ClF5NO
• Molecular Mass: 273.587116
• Monoisotopic Mass: 272.99798257
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)NC(=O)C(Cl)C
• Canonical SMILES: CC(C(=O)Nc1c(F)c(F)c(c(c1F)F)F)Cl
• InChI: InChI=1S/C9H5ClF5NO/c1-2(10)9(17)16-8-6(14)4(12)3(11)5(13)7(8)15/h2H,1H3,(H,16,17)
• InChIKey: VJDBJOQNMWGEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(pentafluorophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(pentafluorophenyl)propanamide
• Synonyms: 2-chloro-N-(2,3,4,5,6-pentafluorophenyl)propanamide

Database IDs

• MDL Number: MFCD14705555
• PubChem SID: 164309783
• PubChem CID: 47002119

CALCULATED PROPERTIES

• Acid pKa: 10.092122
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0305634
• LogD (pH = 7.4): 3.0297363
• Log P: 3.0305738
• Molar Refractivity: 51.2501 cm^3
• Polarizability: 18.178661 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 2.142

Product Information

• Purity: 95%