(6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methanamine

• ChemBase ID: 95524
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: O1c2c(cc(cc2COC1)F)CN
• Canonical SMILES: NCc1cc(F)cc2c1OCOC2
• InChI: InChI=1S/C9H10FNO2/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-2H,3-5,11H2
• InChIKey: JNFVSJNYOFOUDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methanamine
• IUPAC Traditional name: (6-fluoro-2,4-dihydro-1,3-benzodioxin-8-yl)methanamine
• Synonyms: (6-fluoro-4H-1,3-benzodioxin-8-yl)methylamine

Database IDs

• MDL Number: MFCD02677704
• PubChem SID: 162082173
• PubChem CID: 2779911

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9218504
• LogD (pH = 7.4): -0.444207
• Log P: 0.8983977
• Molar Refractivity: 45.6186 cm^3
• Polarizability: 17.713997 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true