3-(2,2,2-trifluoroethoxy)propan-1-amine hydrochloride

• ChemBase ID: 258931
• Molecular Formular: C5H11ClF3NO
• Molecular Mass: 193.5951496
• Monoisotopic Mass: 193.04812632
• SMILES: C(F)(F)(F)COCCCN.Cl
• Canonical SMILES: NCCCOCC(F)(F)F.Cl
• InChI: InChI=1S/C5H10F3NO.ClH/c6-5(7,8)4-10-3-1-2-9;/h1-4,9H2;1H
• InChIKey: LFHSWVOSJDIJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,2-trifluoroethoxy)propan-1-amine hydrochloride
• IUPAC Traditional name: 3-(2,2,2-trifluoroethoxy)propan-1-amine hydrochloride
• Synonyms: 3-(2,2,2-trifluoroethoxy)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD11857893
• PubChem SID: 164314841
• PubChem CID: 42941139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6798384
• LogD (pH = 7.4): -2.217773
• Log P: 0.3426216
• Molar Refractivity: 31.2778 cm^3
• Polarizability: 11.699115 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 0.943

Product Information

• Purity: 95%