3-(diethylamino)-2-fluoropropanoic acid hydrochloride

• ChemBase ID: 237138
• Molecular Formular: C7H15ClFNO2
• Molecular Mass: 199.6509032
• Monoisotopic Mass: 199.07753463
• SMILES: C(C(=O)O)(CN(CC)CC)F.Cl
• Canonical SMILES: CCN(CC(C(=O)O)F)CC.Cl
• InChI: InChI=1S/C7H14FNO2.ClH/c1-3-9(4-2)5-6(8)7(10)11;/h6H,3-5H2,1-2H3,(H,10,11);1H
• InChIKey: HFQJAQNWOLZBQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diethylamino)-2-fluoropropanoic acid hydrochloride
• IUPAC Traditional name: 3-(diethylamino)-2-fluoropropanoic acid hydrochloride
• Synonyms: 3-(diethylamino)-2-fluoropropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD22369896
• PubChem SID: 164293048
• PubChem CID: 71755875

CALCULATED PROPERTIES

• Acid pKa: 3.2695792
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9275131
• LogD (pH = 7.4): -1.9678842
• Log P: -1.9273125
• Molar Refractivity: 39.9154 cm^3
• Polarizability: 15.449436 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): -1.065

Product Information

• Purity: 95%