(2E)-3-{4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]phenyl}prop-2-enoic acid

• ChemBase ID: 33751
• Molecular Formular: C13H13F3O4
• Molecular Mass: 290.2351296
• Monoisotopic Mass: 290.07659356
• SMILES: C(F)(F)(F)COCc1c(ccc(/C=C/C(=O)O)c1)OC
• Canonical SMILES: COc1ccc(cc1COCC(F)(F)F)/C=C/C(=O)O
• InChI: InChI=1S/C13H13F3O4/c1-19-11-4-2-9(3-5-12(17)18)6-10(11)7-20-8-13(14,15)16/h2-6H,7-8H2,1H3,(H,17,18)/b5-3+
• InChIKey: WNRMPDTUWWSIEU-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-{4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]phenyl}prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-{4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]phenyl}prop-2-enoic acid
• Synonyms: (2E)-3-{4-Methoxy-3-[(2,2,2-trifluoroethoxy)-methyl]phenyl}acrylic acid

Database IDs

• MDL Number: MFCD12026926
• PubChem SID: 160997058
• PubChem CID: 25219350

CALCULATED PROPERTIES

• Acid pKa: 3.9548492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2564121
• LogD (pH = 7.4): -0.37510404
• Log P: 2.809288
• Molar Refractivity: 66.5403 cm^3
• Polarizability: 24.37384 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false