2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3,3,3-trifluoropropanoic acid

• ChemBase ID: 97287
• Molecular Formular: C10H10F3NO4
• Molecular Mass: 265.1859096
• Monoisotopic Mass: 265.05619247
• SMILES: Oc1c(ccc(c1)CC(C(=O)O)(N)C(F)(F)F)O
• Canonical SMILES: OC(=O)C(C(F)(F)F)(Cc1ccc(c(c1)O)O)N
• InChI: InChI=1S/C10H10F3NO4/c11-10(12,13)9(14,8(17)18)4-5-1-2-6(15)7(16)3-5/h1-3,15-16H,4,14H2,(H,17,18)
• InChIKey: WRJXYKIHRALFGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3,3,3-trifluoropropanoic acid
• IUPAC Traditional name: 2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3,3,3-trifluoropropanoic acid
• Synonyms: DL-2-(Trifluoromethyl)-3-(3',4'-dihydroxy-phenyl)alanine

Database IDs

• MDL Number: MFCD01320757
• PubChem SID: 162083898
• PubChem CID: 2777509

CALCULATED PROPERTIES

• Acid pKa: 1.5479649
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.5723693
• LogD (pH = 7.4): -1.8745883
• Log P: 0.058391556
• Molar Refractivity: 54.4929 cm^3
• Polarizability: 20.579767 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant