2-chloro-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 72088
• Molecular Formular: C10H5ClF7NO
• Molecular Mass: 323.5946224
• Monoisotopic Mass: 322.99478901
• SMILES: c1(c(c(c(c(c1F)F)NC(=O)C(Cl)C)F)F)C(F)(F)F
• Canonical SMILES: O=C(C(Cl)C)Nc1c(F)c(F)c(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C10H5ClF7NO/c1-2(11)9(20)19-8-6(14)4(12)3(10(16,17)18)5(13)7(8)15/h2H,1H3,(H,19,20)
• InChIKey: UOKWUMNSZYQHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
• Synonyms: 2-Chloro-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

Database IDs

• PubChem SID: 162104036
• PubChem CID: 71299960

CALCULATED PROPERTIES

• Acid pKa: 9.989002
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.765707
• LogD (pH = 7.4): 3.7646587
• Log P: 3.7657204
• Molar Refractivity: 57.0074 cm^3
• Polarizability: 19.978605 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT