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

• ChemBase ID: 238354
• Molecular Formular: C5H12ClF2NO
• Molecular Mass: 175.6046864
• Monoisotopic Mass: 175.05754813
• SMILES: C(F)(F)COCCCN.Cl
• Canonical SMILES: NCCCOCC(F)F.Cl
• InChI: InChI=1S/C5H11F2NO.ClH/c6-5(7)4-9-3-1-2-8;/h5H,1-4,8H2;1H
• InChIKey: XXJFQLLJTLLJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378602
• PubChem SID: 164294264
• PubChem CID: 71756154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.168599
• LogD (pH = 7.4): -2.706534
• Log P: -0.14613889
• Molar Refractivity: 30.3881 cm^3
• Polarizability: 11.753583 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.23

Product Information

• Purity: 95%