({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amine

• ChemBase ID: 15824
• Molecular Formular: C15H23FN2
• Molecular Mass: 250.3549232
• Monoisotopic Mass: 250.18452697
• SMILES: C1(CCN(CC1)CCc1cccc(c1)F)CNC
• Canonical SMILES: CNCC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C15H23FN2/c1-17-12-14-6-9-18(10-7-14)8-5-13-3-2-4-15(16)11-13/h2-4,11,14,17H,5-10,12H2,1H3
• InChIKey: KEYXGSGLRTYLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amine
• IUPAC Traditional name: ({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amine
• Synonyms: ({1-[2-(3-Fluorophenyl)ethyl]piperidin-4-yl}-methyl)methylamine

Database IDs

• MDL Number: MFCD06800767
• PubChem SID: 160979131
• PubChem CID: 26188688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.920775
• LogD (pH = 7.4): -1.9893401
• Log P: 2.4503646
• Molar Refractivity: 74.5465 cm^3
• Polarizability: 28.801079 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false