methyl 1-[(3-fluorophenyl)methyl]piperidine-4-carboxylate

• ChemBase ID: 42144
• Molecular Formular: C14H18FNO2
• Molecular Mass: 251.2966232
• Monoisotopic Mass: 251.13215704
• SMILES: C(=O)(C1CCN(Cc2cc(F)ccc2)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C14H18FNO2/c1-18-14(17)12-5-7-16(8-6-12)10-11-3-2-4-13(15)9-11/h2-4,9,12H,5-8,10H2,1H3
• InChIKey: BZDVRSAZKXOIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3-fluorophenyl)methyl]piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-[(3-fluorophenyl)methyl]piperidine-4-carboxylate
• Synonyms: Methyl 1-(3-fluorobenzyl)-4-piperidinecarboxylate

Database IDs

• CAS Number: 383146-94-9
• MDL Number: MFCD03425805
• PubChem SID: 162046907
• PubChem CID: 2783063

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.22154899
• LogD (pH = 7.4): 1.8841786
• Log P: 2.2763493
• Molar Refractivity: 67.9681 cm^3
• Polarizability: 26.285788 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%