3,3,3-trifluoropropanimidamide hydrochloride

• ChemBase ID: 284673
• Molecular Formular: C3H6ClF3N2
• Molecular Mass: 162.5413496
• Monoisotopic Mass: 162.01716054
• SMILES: C(CC(=N)N)(F)(F)F.Cl
• Canonical SMILES: NC(=N)CC(F)(F)F.Cl
• InChI: InChI=1S/C3H5F3N2.ClH/c4-3(5,6)1-2(7)8;/h1H2,(H3,7,8);1H
• InChIKey: FUVWRAIGNJBVSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoropropanimidamide hydrochloride
• IUPAC Traditional name: 3,3,3-trifluoropropanimidamide hydrochloride
• Synonyms: 3,3,3-trifluoropropanimidamide hydrochloride

Database IDs

• MDL Number: MFCD09260757
• PubChem SID: 180670204
• PubChem CID: 44607844

CALCULATED PROPERTIES

• Acid pKa: 14.141438
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3099413
• LogD (pH = 7.4): -2.2369916
• Log P: 0.10450279
• Molar Refractivity: 32.6194 cm^3
• Polarizability: 7.866849 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): -0.931

Product Information

• Purity: 95%