(5-fluoro-3-methyl-1-benzofuran-2-yl)methanamine

• ChemBase ID: 263979
• Molecular Formular: C10H10FNO
• Molecular Mass: 179.1909032
• Monoisotopic Mass: 179.07464217
• SMILES: c1(c(oc2c1cc(cc2)F)CN)C
• Canonical SMILES: NCc1oc2c(c1C)cc(cc2)F
• InChI: InChI=1S/C10H10FNO/c1-6-8-4-7(11)2-3-9(8)13-10(6)5-12/h2-4H,5,12H2,1H3
• InChIKey: CZKCOEWIKMELRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-fluoro-3-methyl-1-benzofuran-2-yl)methanamine
• IUPAC Traditional name: (5-fluoro-3-methyl-1-benzofuran-2-yl)methanamine
• Synonyms: (5-fluoro-3-methyl-1-benzofuran-2-yl)methanamine

Database IDs

• MDL Number: MFCD13196218
• PubChem SID: 164319889
• PubChem CID: 45792463

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5971039
• LogD (pH = 7.4): 1.0944169
• Log P: 1.8342621
• Molar Refractivity: 48.5076 cm^3
• Polarizability: 19.479591 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.246

Product Information

• Purity: 95%