1-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 58031
• Molecular Formular: C12H14FNO
• Molecular Mass: 207.2440632
• Monoisotopic Mass: 207.10594229
• SMILES: c1(N2CCCC2)c(cc(C(=O)C)cc1)F
• Canonical SMILES: Fc1cc(ccc1N1CCCC1)C(=O)C
• InChI: InChI=1S/C12H14FNO/c1-9(15)10-4-5-12(11(13)8-10)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: GETWGIMLYQVKIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-fluoro-4-(pyrrolidin-1-yl)phenyl]ethanone
• Synonyms: 1-(3-Fluoro-4-pyrrolidin-1-ylphenyl)ethanone

Database IDs

• MDL Number: MFCD02633467
• PubChem SID: 162062794
• PubChem CID: 728796

CALCULATED PROPERTIES

• Acid pKa: 16.33847
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1874359
• LogD (pH = 7.4): 2.1874366
• Log P: 2.1874366
• Molar Refractivity: 58.6468 cm^3
• Polarizability: 21.504007 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 2.917

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%