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

• ChemBase ID: 54276
• Molecular Formular: C12H12F3NO3
• Molecular Mass: 275.2237896
• Monoisotopic Mass: 275.07692791
• SMILES: c1c(cc(cc1C(F)(F)F)C(=O)O)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C12H12F3NO3/c13-12(14,15)9-5-8(11(17)18)6-10(7-9)16-1-3-19-4-2-16/h5-7H,1-4H2,(H,17,18)
• InChIKey: OWTBZZMSUFMFBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-(morpholin-4-yl)-5-(trifluoromethyl)benzoic acid
• Synonyms: 3-Morpholin-4-yl-5-trifluoromethyl-benzoic acid

Database IDs

• MDL Number: MFCD11845699
• PubChem SID: 162059039
• PubChem CID: 22057941

CALCULATED PROPERTIES

• Acid pKa: 4.6214314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4666625
• LogD (pH = 7.4): -0.31013462
• Log P: 2.3982205
• Molar Refractivity: 62.791 cm^3
• Polarizability: 22.459284 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%