2-amino-2-(3-chlorophenyl)-3,3,3-trifluoropropanoic acid

• ChemBase ID: 245758
• Molecular Formular: C9H7ClF3NO2
• Molecular Mass: 253.6055896
• Monoisotopic Mass: 253.01174081
• SMILES: C(C(F)(F)F)(c1cc(Cl)ccc1)(C(=O)O)N
• Canonical SMILES: Clc1cccc(c1)C(C(F)(F)F)(C(=O)O)N
• InChI: InChI=1S/C9H7ClF3NO2/c10-6-3-1-2-5(4-6)8(14,7(15)16)9(11,12)13/h1-4H,14H2,(H,15,16)
• InChIKey: NFMBOQZZSHPESJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-chlorophenyl)-3,3,3-trifluoropropanoic acid
• IUPAC Traditional name: 2-amino-2-(3-chlorophenyl)-3,3,3-trifluoropropanoic acid
• Synonyms: 2-amino-2-(3-chlorophenyl)-3,3,3-trifluoropropanoic acid

Database IDs

• MDL Number: MFCD19653988
• PubChem SID: 164301668
• PubChem CID: 64136913

CALCULATED PROPERTIES

• Acid pKa: 1.1889862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08862185
• LogD (pH = 7.4): -1.0281125
• Log P: 1.2911592
• Molar Refractivity: 50.5809 cm^3
• Polarizability: 19.353441 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.493

Product Information

• Purity: 95%