heptafluorobutanimidamide

• ChemBase ID: 11965
• Molecular Formular: C4H3F7N2
• Molecular Mass: 212.0688424
• Monoisotopic Mass: 212.01844565
• SMILES: C(C(C(C(=N)N)(F)F)(F)F)(F)(F)F
• Canonical SMILES: NC(=N)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C4H3F7N2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H3,12,13)
• InChIKey: HYMJOTOLJAHZCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptafluorobutanimidamide
• IUPAC Traditional name: heptafluorobutanimidamide
• Synonyms: Heptafluorobutyrylamidine; Heptafluorobutyramidine

Database IDs

• CAS Number: 375-19-9
• MDL Number: MFCD00236736
• PubChem SID: 160975272
• PubChem CID: 250985

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5729058
• LogD (pH = 7.4): 1.5731508
• Log P: 1.573154
• Molar Refractivity: 37.4062 cm^3
• Polarizability: 9.949345 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%