4-fluoro-N-(furan-2-ylmethyl)-2-methylaniline

• ChemBase ID: 255585
• Molecular Formular: C12H12FNO
• Molecular Mass: 205.2281832
• Monoisotopic Mass: 205.09029223
• SMILES: c1(occc1)CNc1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)NCc1ccco1
• InChI: InChI=1S/C12H12FNO/c1-9-7-10(13)4-5-12(9)14-8-11-3-2-6-15-11/h2-7,14H,8H2,1H3
• InChIKey: MAYDRJROPUTKBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(furan-2-ylmethyl)-2-methylaniline
• IUPAC Traditional name: 4-fluoro-N-(furan-2-ylmethyl)-2-methylaniline
• Synonyms: 4-fluoro-N-(furan-2-ylmethyl)-2-methylaniline

Database IDs

• MDL Number: MFCD01135302
• PubChem SID: 164311495
• PubChem CID: 2852805

CALCULATED PROPERTIES

• Acid pKa: 19.675468
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8848076
• LogD (pH = 7.4): 2.886841
• Log P: 2.886867
• Molar Refractivity: 58.5129 cm^3
• Polarizability: 21.191906 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.209

Product Information

• Purity: 95%