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

• ChemBase ID: 255583
• Molecular Formular: C11H10FNO
• Molecular Mass: 191.2016032
• Monoisotopic Mass: 191.07464217
• SMILES: c1(occc1)CNc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1NCc1ccco1
• InChI: InChI=1S/C11H10FNO/c12-10-5-1-2-6-11(10)13-8-9-4-3-7-14-9/h1-7,13H,8H2
• InChIKey: JKHLVOFNCMLNRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686678
• PubChem SID: 164311493
• PubChem CID: 28332622

CALCULATED PROPERTIES

• Acid pKa: 14.823428
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3733883
• LogD (pH = 7.4): 2.373445
• Log P: 2.3734457
• Molar Refractivity: 53.4717 cm^3
• Polarizability: 19.43284 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%