2-(2-fluorophenyl)-2-(phenylamino)acetic acid

• ChemBase ID: 237053
• Molecular Formular: C14H12FNO2
• Molecular Mass: 245.2489832
• Monoisotopic Mass: 245.08520685
• SMILES: C(c1c(F)cccc1)(C(=O)O)Nc1ccccc1
• Canonical SMILES: Fc1ccccc1C(C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C14H12FNO2/c15-12-9-5-4-8-11(12)13(14(17)18)16-10-6-2-1-3-7-10/h1-9,13,16H,(H,17,18)
• InChIKey: ACPNBZSGLDLKAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-2-(phenylamino)acetic acid
• IUPAC Traditional name: (2-fluorophenyl)(phenylamino)acetic acid
• Synonyms: 2-(2-fluorophenyl)-2-(phenylamino)acetic acid

Database IDs

• MDL Number: MFCD12899046
• PubChem SID: 164292963
• PubChem CID: 54890026

CALCULATED PROPERTIES

• Acid pKa: 4.007173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4969647
• LogD (pH = 7.4): -0.14961202
• Log P: 3.0031385
• Molar Refractivity: 66.9107 cm^3
• Polarizability: 24.921453 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.551

Product Information

• Purity: 95%