methyl 2-(2-fluorophenyl)-2-(morpholin-4-yl)acetate

• ChemBase ID: 284052
• Molecular Formular: C13H16FNO3
• Molecular Mass: 253.2694432
• Monoisotopic Mass: 253.1114216
• SMILES: C(c1c(F)cccc1)(N1CCOCC1)C(=O)OC
• Canonical SMILES: COC(=O)C(c1ccccc1F)N1CCOCC1
• InChI: InChI=1S/C13H16FNO3/c1-17-13(16)12(15-6-8-18-9-7-15)10-4-2-3-5-11(10)14/h2-5,12H,6-9H2,1H3
• InChIKey: FEYHKJLNZUPPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-fluorophenyl)-2-(morpholin-4-yl)acetate
• IUPAC Traditional name: methyl 2-(2-fluorophenyl)-2-(morpholin-4-yl)acetate
• Synonyms: methyl 2-(2-fluorophenyl)-2-(morpholin-4-yl)acetate

Database IDs

• MDL Number: MFCD20502060
• PubChem SID: 180669583
• PubChem CID: 54595851

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6637816
• LogD (pH = 7.4): 1.6745389
• Log P: 1.6746777
• Molar Refractivity: 64.4906 cm^3
• Polarizability: 25.17604 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.916

Product Information

• Purity: 95%