2-(dimethylamino)-2-(4-fluorophenyl)acetic acid hydrochloride

• ChemBase ID: 143676
• Molecular Formular: C10H13ClFNO2
• Molecular Mass: 233.6671232
• Monoisotopic Mass: 233.06188456
• SMILES: CN(C)C(c1ccc(cc1)F)C(=O)O.Cl
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)O)C.Cl
• InChI: InChI=1S/C10H12FNO2.ClH/c1-12(2)9(10(13)14)7-3-5-8(11)6-4-7;/h3-6,9H,1-2H3,(H,13,14);1H
• InChIKey: QGJCHMPPRDFDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(4-fluorophenyl)acetic acid hydrochloride
• IUPAC Traditional name: (dimethylamino)(4-fluorophenyl)acetic acid hydrochloride
• Synonyms: (Dimethylamino)(4-fluorophenyl)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD18483398
• PubChem SID: 162237893
• PubChem CID: 47000706

CALCULATED PROPERTIES

• Acid pKa: 1.1431631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.98246086
• LogD (pH = 7.4): -0.9891219
• Log P: -0.9824363
• Molar Refractivity: 50.647 cm^3
• Polarizability: 19.425173 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H13ClFNO2

DETAILS

Sigma Aldrich - CBR00811

Other Notes
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