2-(dimethylamino)-2-(3-fluorophenyl)acetic acid

• ChemBase ID: 30867
• Molecular Formular: C10H12FNO2
• Molecular Mass: 197.2061832
• Monoisotopic Mass: 197.08520685
• SMILES: c1(C(C(=O)O)N(C)C)cc(F)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)O)C
• InChI: InChI=1S/C10H12FNO2/c1-12(2)9(10(13)14)7-4-3-5-8(11)6-7/h3-6,9H,1-2H3,(H,13,14)
• InChIKey: XQASWZXVXUKBDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(3-fluorophenyl)acetic acid
• IUPAC Traditional name: (dimethylamino)(3-fluorophenyl)acetic acid
• Synonyms: (dimethylamino)(3-fluorophenyl)acetic acid; Dimethylamino-(3-fluoro-phenyl)-acetic acid

Database IDs

• CAS Number: 1007878-88-7
• MDL Number: MFCD08059912
• PubChem SID: 160994174
• PubChem CID: 43803168

CALCULATED PROPERTIES

• Acid pKa: 1.1462909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.982124
• LogD (pH = 7.4): -0.99074817
• Log P: -0.9820821
• Molar Refractivity: 50.647 cm^3
• Polarizability: 19.425156 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false