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

• ChemBase ID: 13262
• Molecular Formular: C12H16FNO
• Molecular Mass: 209.2599432
• Monoisotopic Mass: 209.12159236
• SMILES: C1(CNCc2ccc(cc2)F)OCCC1
• Canonical SMILES: Fc1ccc(cc1)CNCC1CCCO1
• InChI: InChI=1S/C12H16FNO/c13-11-5-3-10(4-6-11)8-14-9-12-2-1-7-15-12/h3-6,12,14H,1-2,7-9H2
• InChIKey: SLYWRVMUMWKSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amine
• Synonyms: (4-Fluoro-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine; (4-fluorobenzyl)(tetrahydrofuran-2-ylmethyl)amine

Database IDs

• CAS Number: 356531-65-2
• MDL Number: MFCD02656620
• PubChem SID: 160976569
• PubChem CID: 3156807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9914119
• LogD (pH = 7.4): 0.39630732
• Log P: 2.0928855
• Molar Refractivity: 57.7771 cm^3
• Polarizability: 22.515583 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