3-(2-fluorophenoxymethyl)piperidine

• ChemBase ID: 19059
• Molecular Formular: C12H16FNO
• Molecular Mass: 209.2599432
• Monoisotopic Mass: 209.12159236
• SMILES: N1CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1OCC1CCCNC1
• InChI: InChI=1S/C12H16FNO/c13-11-5-1-2-6-12(11)15-9-10-4-3-7-14-8-10/h1-2,5-6,10,14H,3-4,7-9H2
• InChIKey: VUSDFRICUDDXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenoxymethyl)piperidine
• IUPAC Traditional name: 3-(2-fluorophenoxymethyl)piperidine
• Synonyms: 3-[(2-fluorophenoxy)methyl]piperidine; 3-[(2-Fluorophenoxy)methyl]piperidine; 3-(2-Fluoro-phenoxymethyl)-piperidine

Database IDs

• CAS Number: 768358-04-9
• MDL Number: MFCD06247686
• PubChem SID: 160982366
• PubChem CID: 22248063

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.117695
• LogD (pH = 7.4): -0.46010727
• Log P: 2.1041923
• Molar Refractivity: 57.6132 cm^3
• Polarizability: 22.503937 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H16FNO

DETAILS

Sigma Aldrich - CBR00573

Other Notes
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Legal Information
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