2-[(4-fluorophenyl)methyl]-4-methylmorpholine-2-carboxylic acid hydrochloride

• ChemBase ID: 62697
• Molecular Formular: C13H17ClFNO3
• Molecular Mass: 289.7303832
• Monoisotopic Mass: 289.08809931
• SMILES: C1(C(=O)O)(CN(CCO1)C)Cc1ccc(F)cc1.Cl
• Canonical SMILES: CN1CCOC(C1)(Cc1ccc(cc1)F)C(=O)O.Cl
• InChI: InChI=1S/C13H16FNO3.ClH/c1-15-6-7-18-13(9-15,12(16)17)8-10-2-4-11(14)5-3-10;/h2-5H,6-9H2,1H3,(H,16,17);1H
• InChIKey: FJUJXPOGHUJBNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methyl]-4-methylmorpholine-2-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-[(4-fluorophenyl)methyl]-4-methylmorpholine-2-carboxylic acid hydrochloride
• Synonyms: 2-(4-Fluoro-benzyl)-4-methyl-morpholine-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD21606045
• PubChem SID: 162028436
• PubChem CID: 71298785

CALCULATED PROPERTIES

• Acid pKa: 2.8505547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81286424
• LogD (pH = 7.4): -1.0713823
• Log P: -0.8109931
• Molar Refractivity: 64.4412 cm^3
• Polarizability: 24.937517 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