pentafluoropropanimidamide

• ChemBase ID: 12062
• Molecular Formular: C3H3F5N2
• Molecular Mass: 162.061336
• Monoisotopic Mass: 162.02163921
• SMILES: N=C(N)C(C(F)(F)F)(F)F
• Canonical SMILES: NC(=N)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C3H3F5N2/c4-2(5,1(9)10)3(6,7)8/h(H3,9,10)
• InChIKey: UNRVJNUSAVOPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluoropropanimidamide
• IUPAC Traditional name: pentafluoropropanimidamide
• Synonyms: 2,2,3,3,3-Pentafluoropropanimidamide; Perfluoropropanamidine; Pentafluoropropylamidine

Database IDs

• CAS Number: 422-62-8
• MDL Number: MFCD06248648
• PubChem SID: 160975369
• PubChem CID: 3681554

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.872443
• LogD (pH = 7.4): 0.8725104
• Log P: 0.8725112
• Molar Refractivity: 32.7382 cm^3
• Polarizability: 8.053193 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49.5-50°C; 49.6-50°C

Safety Information

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

Product Information

• Purity: 97%