[(2-fluorophenyl)methyl](oxolan-2-ylmethyl)amine hydrobromide

• ChemBase ID: 30490
• Molecular Formular: C12H17BrFNO
• Molecular Mass: 290.1718832
• Monoisotopic Mass: 289.04775439
• SMILES: c1(c(F)cccc1)CNCC1OCCC1.Br
• Canonical SMILES: Fc1ccccc1CNCC1CCCO1.Br
• InChI: InChI=1S/C12H16FNO.BrH/c13-12-6-2-1-4-10(12)8-14-9-11-5-3-7-15-11;/h1-2,4,6,11,14H,3,5,7-9H2;1H
• InChIKey: AWVGSVDDKPESRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-fluorophenyl)methyl](oxolan-2-ylmethyl)amine hydrobromide
• IUPAC Traditional name: [(2-fluorophenyl)methyl](oxolan-2-ylmethyl)amine hydrobromide
• Synonyms: (2-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine hydrobromide

Database IDs

• MDL Number: MFCD11506460
• PubChem SID: 160993797
• PubChem CID: 24746787

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.76671565
• LogD (pH = 7.4): 0.87814087
• Log P: 2.0928855
• Molar Refractivity: 57.7771 cm^3
• Polarizability: 22.515436 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false