6-(trifluoromethyl)morpholine-2-carboxylic acid

• ChemBase ID: 282958
• Molecular Formular: C6H8F3NO3
• Molecular Mass: 199.1278296
• Monoisotopic Mass: 199.04562778
• SMILES: O1C(C(F)(F)F)CNCC1C(=O)O
• Canonical SMILES: OC(=O)C1CNCC(O1)C(F)(F)F
• InChI: InChI=1S/C6H8F3NO3/c7-6(8,9)4-2-10-1-3(13-4)5(11)12/h3-4,10H,1-2H2,(H,11,12)
• InChIKey: CUAWHSMWBLIBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)morpholine-2-carboxylic acid
• IUPAC Traditional name: 6-(trifluoromethyl)morpholine-2-carboxylic acid
• Synonyms: 6-(trifluoromethyl)morpholine-2-carboxylic acid

Database IDs

• MDL Number: MFCD21602451
• PubChem SID: 180668489
• PubChem CID: 73994614

CALCULATED PROPERTIES

• Acid pKa: 2.4902127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.177871
• LogD (pH = 7.4): -2.3859205
• Log P: -2.1761467
• Molar Refractivity: 34.7181 cm^3
• Polarizability: 13.643846 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.046

Product Information

• Purity: 95%