2-(morpholin-4-yl)-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 101383
• Molecular Formular: C12H12F3NO3
• Molecular Mass: 275.2237896
• Monoisotopic Mass: 275.07692791
• SMILES: c1(c(N2CCOCC2)ccc(C(F)(F)F)c1)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1N1CCOCC1)C(F)(F)F
• InChI: InChI=1S/C12H12F3NO3/c13-12(14,15)8-1-2-10(9(7-8)11(17)18)16-3-5-19-6-4-16/h1-2,7H,3-6H2,(H,17,18)
• InChIKey: PRECFTDWCNEEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-(morpholin-4-yl)-5-(trifluoromethyl)benzoic acid
• Synonyms: 2-morpholino-5-(trifluoromethyl)benzoic acid

Database IDs

• CAS Number: 865471-20-1
• MDL Number: MFCD09025883
• PubChem SID: 162086757
• PubChem CID: 24229572

CALCULATED PROPERTIES

• Acid pKa: 4.358824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2285109
• LogD (pH = 7.4): -0.5211858
• Log P: 2.3982205
• Molar Refractivity: 62.791 cm^3
• Polarizability: 22.460411 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%