[(2-chloro-6-fluorophenyl)methyl](furan-2-ylmethyl)amine

• ChemBase ID: 13245
• Molecular Formular: C12H11ClFNO
• Molecular Mass: 239.6732432
• Monoisotopic Mass: 239.05131988
• SMILES: c1ccc(c(c1F)CNCc1ccco1)Cl
• Canonical SMILES: Fc1cccc(c1CNCc1ccco1)Cl
• InChI: InChI=1S/C12H11ClFNO/c13-11-4-1-5-12(14)10(11)8-15-7-9-3-2-6-16-9/h1-6,15H,7-8H2
• InChIKey: AECKFDYZTSBRNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-6-fluorophenyl)methyl](furan-2-ylmethyl)amine
• IUPAC Traditional name: [(2-chloro-6-fluorophenyl)methyl](furan-2-ylmethyl)amine
• Synonyms: (2-Chloro-6-fluoro-benzyl)-furan-2-ylmethyl-amine

Database IDs

• MDL Number: MFCD03724424
• PubChem SID: 160976552
• PubChem CID: 777696

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8319991
• LogD (pH = 7.4): 2.9825873
• Log P: 3.063061
• Molar Refractivity: 61.3307 cm^3
• Polarizability: 23.551085 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