({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine dihydrochloride

• ChemBase ID: 15830
• Molecular Formular: C18H29Cl2FN2O
• Molecular Mass: 379.3400632
• Monoisotopic Mass: 378.16409714
• SMILES: C1(CCN(CC1)Cc1c(cccc1)F)CNCC1OCCC1.Cl.Cl
• Canonical SMILES: Fc1ccccc1CN1CCC(CC1)CNCC1CCCO1.Cl.Cl
• InChI: InChI=1S/C18H27FN2O.2ClH/c19-18-6-2-1-4-16(18)14-21-9-7-15(8-10-21)12-20-13-17-5-3-11-22-17;;/h1-2,4,6,15,17,20H,3,5,7-14H2;2*1H
• InChIKey: YYBVCZHMXMDSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine dihydrochloride
• IUPAC Traditional name: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)amine dihydrochloride
• Synonyms: {[1-(2-Fluorobenzyl)piperidin-4-yl]methyl}(tetrahy -drofuran-2-ylmethyl)amine dihydrochloride

Database IDs

• MDL Number: MFCD06800735
• PubChem SID: 160979137
• PubChem CID: 45075074

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4197958
• LogD (pH = 7.4): -1.149065
• Log P: 2.5802925
• Molar Refractivity: 88.0462 cm^3
• Polarizability: 34.35958 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false