4-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline

• ChemBase ID: 272447
• Molecular Formular: C12H12FNO
• Molecular Mass: 205.2281832
• Monoisotopic Mass: 205.09029223
• SMILES: o1c(ccc1C)CNc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NCc1ccc(o1)C
• InChI: InChI=1S/C12H12FNO/c1-9-2-7-12(15-9)8-14-11-5-3-10(13)4-6-11/h2-7,14H,8H2,1H3
• InChIKey: INJSLIRTUSRGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline
• IUPAC Traditional name: 4-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline
• Synonyms: 4-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline

Database IDs

• MDL Number: MFCD11145039
• PubChem SID: 164328357
• PubChem CID: 28466137

CALCULATED PROPERTIES

• Acid pKa: 19.643534
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5707521
• LogD (pH = 7.4): 2.5729785
• Log P: 2.5730069
• Molar Refractivity: 58.6214 cm^3
• Polarizability: 21.192688 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%