3-[4-(2-carboxy-1,1,2,2-tetrafluoroethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]-2,2,3,3-tetrafluoropropanoic acid

• ChemBase ID: 99249
• Molecular Formular: C10H2F16N2O4
• Molecular Mass: 518.1083312
• Monoisotopic Mass: 517.97590807
• SMILES: OC(=O)C(C(N1C(C(N(C(C1(F)F)(F)F)C(F)(F)C(F)(F)C(=O)O)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OC(=O)C(C(N1C(F)(F)C(F)(F)N(C(C1(F)F)(F)F)C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H2F16N2O4/c11-3(12,1(29)30)5(15,16)27-7(19,20)9(23,24)28(10(25,26)8(27,21)22)6(17,18)4(13,14)2(31)32/h(H,29,30)(H,31,32)
• InChIKey: ATEOLKSFBUQJLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-carboxy-1,1,2,2-tetrafluoroethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]-2,2,3,3-tetrafluoropropanoic acid
• IUPAC Traditional name: 3-[4-(2-carboxy-1,1,2,2-tetrafluoroethyl)-2,2,3,3,5,5,6,6-octafluoropiperazin-1-yl]-2,2,3,3-tetrafluoropropanoic acid
• Synonyms: 3,3'-(2,2,3,3,5,5,6,6-Octafluoropiperazine-1,4-diyl)bis(tetrafluoropropanoic acid); Perfluoro-3,3'-(piperazine-1,4-diyl)dipropanoic acid

Database IDs

• CAS Number: 948014-40-2
• PubChem SID: 162085535
• PubChem CID: 45075731

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.966805
• LogD (pH = 7.4): -0.96680504
• Log P: 6.09213
• Molar Refractivity: 61.2344 cm^3
• Polarizability: 23.205473 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: -5.4613657

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

• Storage Warning: Corrosive