2,4-difluoro-N-(furan-2-ylmethyl)aniline

• ChemBase ID: 261055
• Molecular Formular: C11H9F2NO
• Molecular Mass: 209.1920664
• Monoisotopic Mass: 209.06522035
• SMILES: c1(cc(ccc1NCc1occc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)NCc1ccco1
• InChI: InChI=1S/C11H9F2NO/c12-8-3-4-11(10(13)6-8)14-7-9-2-1-5-15-9/h1-6,14H,7H2
• InChIKey: OALIULUYNXPDDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluoro-N-(furan-2-ylmethyl)aniline
• IUPAC Traditional name: 2,4-difluoro-N-(furan-2-ylmethyl)aniline
• Synonyms: 2,4-difluoro-N-(furan-2-ylmethyl)aniline

Database IDs

• MDL Number: MFCD11145814
• PubChem SID: 164316965
• PubChem CID: 28476794

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.5161467
• Log P: 2.5161476
• Molar Refractivity: 53.6881 cm^3
• Polarizability: 19.181507 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.953394
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5160728

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.959

Product Information

• Purity: 95%