N'-[2-(tridecafluorohexyl)benzoyl]-4-(trifluoromethyl)benzohydrazide

• ChemBase ID: 96129
• Molecular Formular: C21H10F16N2O2
• Molecular Mass: 626.2907512
• Monoisotopic Mass: 626.04867909
• SMILES: N(C(=O)c1c(cccc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)NC(=O)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)NNC(=O)c1ccccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C21H10F16N2O2/c22-15(23,17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)37)12-4-2-1-3-11(12)14(41)39-38-13(40)9-5-7-10(8-6-9)16(24,25)26/h1-8H,(H,38,40)(H,39,41)
• InChIKey: KKYPTPMUPMVQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[2-(tridecafluorohexyl)benzoyl]-4-(trifluoromethyl)benzohydrazide
• IUPAC Traditional name: N'-[2-(tridecafluorohexyl)benzoyl]-4-(trifluoromethyl)benzohydrazide
• Synonyms: N'1-[4-(trifluoromethyl)benzoyl]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)benzene-1-carbohydrazide

Database IDs

• MDL Number: MFCD00831613
• PubChem SID: 162082778
• PubChem CID: 2781006

CALCULATED PROPERTIES

• Acid pKa: 13.127848
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 7.347522
• LogD (pH = 7.4): 7.347521
• Log P: 7.347522
• Molar Refractivity: 103.9602 cm^3
• Polarizability: 37.066757 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false