[(2-fluorophenyl)methyl](furan-2-ylmethyl)amine

• ChemBase ID: 13246
• Molecular Formular: C12H12FNO
• Molecular Mass: 205.2281832
• Monoisotopic Mass: 205.09029223
• SMILES: c1cc(oc1)CNCc1c(cccc1)F
• Canonical SMILES: Fc1ccccc1CNCc1ccco1
• InChI: InChI=1S/C12H12FNO/c13-12-6-2-1-4-10(12)8-14-9-11-5-3-7-15-11/h1-7,14H,8-9H2
• InChIKey: KADMHCTXMCVDHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03724425
• PubChem SID: 160976553
• PubChem CID: 777698

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7422105
• LogD (pH = 7.4): 2.2382767
• Log P: 2.4590163
• Molar Refractivity: 56.5259 cm^3
• Polarizability: 21.642052 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false