2,2,3,3,4,4,4-heptafluoro-N-(heptafluorobutanimidoyl)butanimidamide

• ChemBase ID: 99747
• Molecular Formular: C8H3F14N3
• Molecular Mass: 407.1071648
• Monoisotopic Mass: 407.01034219
• SMILES: FC(C(C(C(=N)NC(=N)C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: N=C(C(C(C(F)(F)F)(F)F)(F)F)NC(=N)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H3F14N3/c9-3(10,5(13,14)7(17,18)19)1(23)25-2(24)4(11,12)6(15,16)8(20,21)22/h(H3,23,24,25)
• InChIKey: BDVIKRZPWOTDRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,4-heptafluoro-N-(heptafluorobutanimidoyl)butanimidamide
• IUPAC Traditional name: 2,2,3,3,4,4,4-heptafluoro-N-(heptafluorobutanimidoyl)butanimidamide
• Synonyms: Perfluoro[N-(butanimidoyl)butanamidine], 2,2,3,3,4,4,4-Heptafluoro-N-(2,2,3,3,4,4,4-heptafluorobutanimidoyl)butanimidamide; Bis[perfluoro(butanimidoyl)]amine

Database IDs

• CAS Number: 648-13-5
• PubChem SID: 162085997
• PubChem CID: 415574

CALCULATED PROPERTIES

• Acid pKa: 18.605824
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.161971
• LogD (pH = 7.4): 4.161971
• Log P: 4.161971
• Molar Refractivity: 69.6682 cm^3
• Polarizability: 18.188185 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 44.3-44.7°C/1.5mm
• Density: 1.685
• Refractive Index: 1.3386

Safety Information

• Storage Warning: Irritant