1-[4-fluoro-2-(pyrrolidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 232876
• Molecular Formular: C12H14FNO
• Molecular Mass: 207.2440632
• Monoisotopic Mass: 207.10594229
• SMILES: c1(c(ccc(c1)F)C(=O)C)N1CCCC1
• Canonical SMILES: CC(=O)c1ccc(cc1N1CCCC1)F
• InChI: InChI=1S/C12H14FNO/c1-9(15)11-5-4-10(13)8-12(11)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: OEBXEPGKHBCKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-fluoro-2-(pyrrolidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-fluoro-2-(pyrrolidin-1-yl)phenyl]ethanone
• Synonyms: 1-(4-fluoro-2-pyrrolidin-1-ylphenyl)ethanone

Database IDs

• MDL Number: MFCD05263169
• PubChem SID: 164288786
• PubChem CID: 2113330

CALCULATED PROPERTIES

• Acid pKa: 16.242723
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1874263
• LogD (pH = 7.4): 2.1874366
• Log P: 2.1874366
• Molar Refractivity: 58.6468 cm^3
• Polarizability: 21.504053 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.917

Product Information

• Purity: 95%