2-chloro-1-[2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one

• ChemBase ID: 260575
• Molecular Formular: C12H13ClFNO2
• Molecular Mass: 257.6885232
• Monoisotopic Mass: 257.06188456
• SMILES: N1(C(=O)CCl)CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: ClCC(=O)N1CCOC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C12H13ClFNO2/c13-7-12(16)15-5-6-17-11(8-15)9-1-3-10(14)4-2-9/h1-4,11H,5-8H2
• InChIKey: WYWAGVSOZFMDHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2-(4-fluorophenyl)morpholin-4-yl]ethanone
• Synonyms: 2-chloro-1-[2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one

Database IDs

• MDL Number: MFCD13154480
• PubChem SID: 164316485
• PubChem CID: 50989435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6628493
• LogD (pH = 7.4): 1.6628493
• Log P: 1.6628493
• Molar Refractivity: 62.5862 cm^3
• Polarizability: 24.13118 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.501

Product Information

• Purity: 95%