(2H-1,3-benzodioxol-5-ylmethyl)[(3,4-difluorophenyl)methyl]amine hydrochloride

• ChemBase ID: 13983
• Molecular Formular: C15H14ClF2NO2
• Molecular Mass: 313.7269664
• Monoisotopic Mass: 313.06811281
• SMILES: Cl.c12c(OCO1)cc(cc2)CNCc1cc(c(cc1)F)F
• Canonical SMILES: Fc1cc(CNCc2ccc3c(c2)OCO3)ccc1F.Cl
• InChI: InChI=1S/C15H13F2NO2.ClH/c16-12-3-1-10(5-13(12)17)7-18-8-11-2-4-14-15(6-11)20-9-19-14;/h1-6,18H,7-9H2;1H
• InChIKey: QAXLUAXBQIBXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[(3,4-difluorophenyl)methyl]amine hydrochloride
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[(3,4-difluorophenyl)methyl]amine hydrochloride
• Synonyms: Benzo[1,3]dioxol-5-ylmethyl-(3,4-difluoro-benzyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD06799776
• PubChem SID: 160977290
• PubChem CID: 45074865

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40672746
• LogD (pH = 7.4): 2.0987132
• Log P: 3.164705
• Molar Refractivity: 70.1183 cm^3
• Polarizability: 26.952015 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false