3-fluoro-N-(furan-2-ylmethyl)-4-methoxyaniline hydrochloride

• ChemBase ID: 283163
• Molecular Formular: C12H13ClFNO2
• Molecular Mass: 257.6885232
• Monoisotopic Mass: 257.06188456
• SMILES: c1(cc(NCc2occc2)ccc1OC)F.Cl
• Canonical SMILES: COc1ccc(cc1F)NCc1ccco1.Cl
• InChI: InChI=1S/C12H12FNO2.ClH/c1-15-12-5-4-9(7-11(12)13)14-8-10-3-2-6-16-10;/h2-7,14H,8H2,1H3;1H
• InChIKey: YTSSTUOMXWLESS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-(furan-2-ylmethyl)-4-methoxyaniline hydrochloride
• IUPAC Traditional name: 3-fluoro-N-(furan-2-ylmethyl)-4-methoxyaniline hydrochloride
• Synonyms: 3-fluoro-N-(furan-2-ylmethyl)-4-methoxyaniline hydrochloride

Database IDs

• MDL Number: MFCD20441758
• PubChem SID: 180668694
• PubChem CID: 54595646

CALCULATED PROPERTIES

• Acid pKa: 19.5303
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2118347
• LogD (pH = 7.4): 2.2157245
• Log P: 2.2157743
• Molar Refractivity: 59.9349 cm^3
• Polarizability: 21.97294 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.536

Product Information

• Purity: 95%