1,1,1,3,5,5,5-heptafluoro-4-iminopent-2-en-2-amine

• ChemBase ID: 99962
• Molecular Formular: C5H3F7N2
• Molecular Mass: 224.0795424
• Monoisotopic Mass: 224.01844565
• SMILES: FC(F)(F)/C(=C(/C(=N)C(F)(F)F)\F)/N
• Canonical SMILES: F/C(=C(\C(F)(F)F)/N)/C(=N)C(F)(F)F
• InChI: InChI=1S/C5H3F7N2/c6-1(2(13)4(7,8)9)3(14)5(10,11)12/h13H,14H2
• InChIKey: NSPGYANHJLMYBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,5,5,5-heptafluoro-4-iminopent-2-en-2-amine
• IUPAC Traditional name: 1,1,1,3,5,5,5-heptafluoro-4-iminopent-2-en-2-amine
• Synonyms: 1,1,1,3,5,5,5-Heptafluoro-4-iminopent-2-en-2-amine; 2-Amino-1,1,1,3,5,5,5-heptafluoro-4-iminopent-2-ene; Perfluoro-4-iminopent-2-en-2-amine

Database IDs

• CAS Number: 77953-70-9
• MDL Number: MFCD01075246
• PubChem SID: 162086208
• PubChem CID: 2735925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3781985
• LogD (pH = 7.4): 1.3782067
• Log P: 1.3782068
• Molar Refractivity: 44.6834 cm^3
• Polarizability: 11.330522 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 46-48°C/43mm
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant