methyl 3-(3,5-dibromo-4-hydroxyphenyl)-2-(trifluoroacetamido)propanoate

• ChemBase ID: 99172
• Molecular Formular: C12H10Br2F3NO4
• Molecular Mass: 449.0153096
• Monoisotopic Mass: 446.89286647
• SMILES: N(C(=O)C(F)(F)F)C(Cc1cc(c(c(c1)Br)O)Br)C(=O)OC
• Canonical SMILES: COC(=O)C(Cc1cc(Br)c(c(c1)Br)O)NC(=O)C(F)(F)F
• InChI: InChI=1S/C12H10Br2F3NO4/c1-22-10(20)8(18-11(21)12(15,16)17)4-5-2-6(13)9(19)7(14)3-5/h2-3,8,19H,4H2,1H3,(H,18,21)
• InChIKey: UXZAEOXFCAKKTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3,5-dibromo-4-hydroxyphenyl)-2-(trifluoroacetamido)propanoate
• IUPAC Traditional name: methyl 3-(3,5-dibromo-4-hydroxyphenyl)-2-(trifluoroacetamido)propanoate
• Synonyms: 3,5-Dibromo-N-(trifluoroacetyl)tyrosine methyl ester 97%

Database IDs

• MDL Number: MFCD01571092
• PubChem SID: 162085463
• PubChem CID: 2773992

CALCULATED PROPERTIES

• Acid pKa: 3.9210813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5303364
• LogD (pH = 7.4): 1.9106472
• Log P: 3.4086242
• Molar Refractivity: 77.5659 cm^3
• Polarizability: 29.871124 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant