3,3,3-trifluoropropan-1-amine hydrochloride

• ChemBase ID: 8289
• Molecular Formular: C3H7ClF3N
• Molecular Mass: 149.5425896
• Monoisotopic Mass: 149.02191157
• SMILES: C(N)CC(F)(F)F.Cl
• Canonical SMILES: NCCC(F)(F)F.Cl
• InChI: InChI=1S/C3H6F3N.ClH/c4-3(5,6)1-2-7;/h1-2,7H2;1H
• InChIKey: IGOPOYHPIKTQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoropropan-1-amine hydrochloride
• IUPAC Traditional name: 3,3,3-trifluoropropan-1-amine hydrochloride
• Synonyms: 3,3,3-Trifluoropropylamine hydrochloride 97%; 3,3,3-Trifluoropropylamine hydrochloride; 3,3,3-trifluoropropan-1-amine hydrochloride; 3,3,3-Trifluoro-n-propylamine hydrochloride

Database IDs

• CAS Number: 2968-33-4
• MDL Number: MFCD00236725
• PubChem SID: 160971596
• PubChem CID: 25210505

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.8006818
• LogD (pH = 7.4): -2.0688345
• Log P: 0.38699517
• Molar Refractivity: 19.8207 cm^3
• Polarizability: 7.390742 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-223°C; 224 - 226°C
• Hydrophobicity(logP): -0.197

Safety Information

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

Product Information

• Purity: 95%; 97%