2-(5-fluoro-2-methoxyphenyl)-1-(morpholin-2-yl)-1-(oxan-4-yl)ethan-1-ol

• ChemBase ID: 127223
• Molecular Formular: C18H26FNO4
• Molecular Mass: 339.4017432
• Monoisotopic Mass: 339.18458654
• SMILES: Fc1cc(c(OC)cc1)CC(O)(C1CCOCC1)C1OCCNC1
• Canonical SMILES: COc1ccc(cc1CC(C1CNCCO1)(C1CCOCC1)O)F
• InChI: InChI=1S/C18H26FNO4/c1-22-16-3-2-15(19)10-13(16)11-18(21,14-4-7-23-8-5-14)17-12-20-6-9-24-17/h2-3,10,14,17,20-21H,4-9,11-12H2,1H3
• InChIKey: CPBHSHYQQLFAPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-fluoro-2-methoxyphenyl)-1-(morpholin-2-yl)-1-(oxan-4-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-fluoro-2-methoxyphenyl)-1-(morpholin-2-yl)-1-(oxan-4-yl)ethanol
• Synonyms: Edivoxetine

Database IDs

• CAS Number: 1194508-25-2
• PubChem SID: 162221545
• PubChem CID: 11186829; 11268870
• Chemspider ID: 9443881
• Wikipedia Title: Edivoxetine

CALCULATED PROPERTIES

• Acid pKa: 13.399732
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1804479
• LogD (pH = 7.4): 0.5524892
• Log P: 1.3617737
• Molar Refractivity: 88.6309 cm^3
• Polarizability: 34.800713 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true