5-fluoro-2-(piperidine-4-carbonyl)phenol hydrobromide

• ChemBase ID: 169135
• Molecular Formular: C12H15BrFNO2
• Molecular Mass: 304.1554032
• Monoisotopic Mass: 303.02701895
• SMILES: c1c(ccc(c1O)C(=O)C1CCNCC1)F.Br
• Canonical SMILES: Fc1ccc(c(c1)O)C(=O)C1CCNCC1.Br
• InChI: InChI=1S/C12H14FNO2.BrH/c13-9-1-2-10(11(15)7-9)12(16)8-3-5-14-6-4-8;/h1-2,7-8,14-15H,3-6H2;1H
• InChIKey: RJNVCKLDGLTYRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(piperidine-4-carbonyl)phenol hydrobromide
• IUPAC Traditional name: 5-fluoro-2-(piperidine-4-carbonyl)phenol hydrobromide
• Synonyms: (4-Fluoro-2-hydroxyphenyl)-4-piperidinyl-methanone Hydrobromide

Database IDs

• PubChem SID: 162263267
• PubChem CID: 71316834

CALCULATED PROPERTIES

• Acid pKa: 9.071579
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0826514
• LogD (pH = 7.4): -0.23318599
• Log P: 1.1276273
• Molar Refractivity: 59.0897 cm^3
• Polarizability: 22.516693 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Colorless Solid