1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethan-1-amine hydrochloride

• ChemBase ID: 267803
• Molecular Formular: C11H13ClFNO
• Molecular Mass: 229.6784232
• Monoisotopic Mass: 229.06696994
• SMILES: c1(c(c2c(o1)ccc(c2)F)C)C(N)C.Cl
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(o2)C(N)C.Cl
• InChI: InChI=1S/C11H12FNO.ClH/c1-6-9-5-8(12)3-4-10(9)14-11(6)7(2)13;/h3-5,7H,13H2,1-2H3;1H
• InChIKey: JNBNVKWTRJSQLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethanamine hydrochloride
• Synonyms: 1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD16547650
• PubChem SID: 164323713
• PubChem CID: 47003120

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3457248
• LogD (pH = 7.4): 1.3083774
• Log P: 2.250837
• Molar Refractivity: 52.9264 cm^3
• Polarizability: 21.321657 Å^3
• Polar Surface Area: 39.16 Å^2

PROPERTIES

Physical Property

• Melting Point: 275 - 277°C
• Hydrophobicity(logP): 2.555

Product Information

• Purity: 95%