4-fluoro-N-(furan-2-ylmethyl)aniline hydrochloride

• ChemBase ID: 257378
• Molecular Formular: C11H11ClFNO
• Molecular Mass: 227.6625432
• Monoisotopic Mass: 227.05131988
• SMILES: c1(occc1)CNc1ccc(F)cc1.Cl
• Canonical SMILES: Fc1ccc(cc1)NCc1ccco1.Cl
• InChI: InChI=1S/C11H10FNO.ClH/c12-9-3-5-10(6-4-9)13-8-11-2-1-7-14-11;/h1-7,13H,8H2;1H
• InChIKey: DEZIOLGTLVVSLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(furan-2-ylmethyl)aniline hydrochloride
• IUPAC Traditional name: 4-fluoro-N-(furan-2-ylmethyl)aniline hydrochloride
• Synonyms: N-(4-fluorophenyl)-N-(2-furylmethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD11505408
• PubChem SID: 164313288
• PubChem CID: 42951949

CALCULATED PROPERTIES

• Acid pKa: 19.644693
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3711882
• LogD (pH = 7.4): 2.3734171
• Log P: 2.3734457
• Molar Refractivity: 53.4717 cm^3
• Polarizability: 19.431562 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.71

Product Information

• Purity: 95%