3,3,3-trifluoro-2-methoxypropan-1-amine hydrochloride

• ChemBase ID: 274420
• Molecular Formular: C4H9ClF3NO
• Molecular Mass: 179.5685696
• Monoisotopic Mass: 179.03247625
• SMILES: C(C(OC)CN)(F)(F)F.Cl
• Canonical SMILES: NCC(C(F)(F)F)OC.Cl
• InChI: InChI=1S/C4H8F3NO.ClH/c1-9-3(2-8)4(5,6)7;/h3H,2,8H2,1H3;1H
• InChIKey: XFBPDPPOCQUMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-methoxypropan-1-amine hydrochloride
• IUPAC Traditional name: 3,3,3-trifluoro-2-methoxypropan-1-amine hydrochloride
• Synonyms: 3,3,3-trifluoro-2-methoxypropan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18838805
• PubChem SID: 164330330
• PubChem CID: 54593160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6068828
• LogD (pH = 7.4): -1.4439644
• Log P: 0.34242892
• Molar Refractivity: 26.0826 cm^3
• Polarizability: 9.945802 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 0.391

Product Information

• Purity: 95%