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

• ChemBase ID: 30493
• Molecular Formular: C12H17BrFNO
• Molecular Mass: 290.1718832
• Monoisotopic Mass: 289.04775439
• SMILES: O1C(CNCc2cc(F)ccc2)CCC1.Br
• Canonical SMILES: Fc1cccc(c1)CNCC1CCCO1.Br
• InChI: InChI=1S/C12H16FNO.BrH/c13-11-4-1-3-10(7-11)8-14-9-12-5-2-6-15-12;/h1,3-4,7,12,14H,2,5-6,8-9H2;1H
• InChIKey: GABQQQQEZHVSQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-fluorophenyl)methyl](oxolan-2-ylmethyl)amine hydrobromide
• IUPAC Traditional name: [(3-fluorophenyl)methyl](oxolan-2-ylmethyl)amine hydrobromide
• Synonyms: (3-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine hydrobromide

Database IDs

• MDL Number: MFCD11506463
• PubChem SID: 160993800
• PubChem CID: 24746777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9689251
• LogD (pH = 7.4): 0.4628946
• Log P: 2.0928855
• Molar Refractivity: 57.7771 cm^3
• Polarizability: 22.515568 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