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

• ChemBase ID: 13247
• Molecular Formular: C12H12FNO
• Molecular Mass: 205.2281832
• Monoisotopic Mass: 205.09029223
• SMILES: c1cc(oc1)CNCc1cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)CNCc1ccco1
• InChI: InChI=1S/C12H12FNO/c13-11-4-1-3-10(7-11)8-14-9-12-5-2-6-15-12/h1-7,14H,8-9H2
• InChIKey: AFHNQIFVWMDQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03724426
• PubChem SID: 160976554
• PubChem CID: 777700

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.36625496
• LogD (pH = 7.4): 2.0338767
• Log P: 2.4590163
• Molar Refractivity: 56.5259 cm^3
• Polarizability: 21.642181 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