3-(1,1,2,2-tetrafluoroethoxy)benzohydrazide

• ChemBase ID: 27315
• Molecular Formular: C9H8F4N2O2
• Molecular Mass: 252.1656328
• Monoisotopic Mass: 252.05219039
• SMILES: C(Oc1cc(C(=O)NN)ccc1)(C(F)F)(F)F
• Canonical SMILES: NNC(=O)c1cccc(c1)OC(C(F)F)(F)F
• InChI: InChI=1S/C9H8F4N2O2/c10-8(11)9(12,13)17-6-3-1-2-5(4-6)7(16)15-14/h1-4,8H,14H2,(H,15,16)
• InChIKey: CEOWECABTHXXJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1,2,2-tetrafluoroethoxy)benzohydrazide
• IUPAC Traditional name: 3-(1,1,2,2-tetrafluoroethoxy)benzohydrazide
• Synonyms: 3-(1,1,2,2-Tetrafluoroethoxy)benzohydrazide

Database IDs

• MDL Number: MFCD03419403
• PubChem SID: 160990622
• PubChem CID: 613457

CALCULATED PROPERTIES

• Acid pKa: 13.952095
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6833732
• LogD (pH = 7.4): 1.6842029
• Log P: 1.6842136
• Molar Refractivity: 51.2092 cm^3
• Polarizability: 18.4036 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false