7-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-6-amine

• ChemBase ID: 245500
• Molecular Formular: C14H12FNO3
• Molecular Mass: 261.2483832
• Monoisotopic Mass: 261.08012147
• SMILES: c1(cc2c(cc1N)OCCO2)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Oc1cc2OCCOc2cc1N
• InChI: InChI=1S/C14H12FNO3/c15-9-1-3-10(4-2-9)19-12-8-14-13(7-11(12)16)17-5-6-18-14/h1-4,7-8H,5-6,16H2
• InChIKey: OOCDJHZGWOIZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-6-amine
• IUPAC Traditional name: 7-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-6-amine
• Synonyms: 7-(4-fluorophenoxy)-2,3-dihydro-1,4-benzodioxin-6-amine

Database IDs

• MDL Number: MFCD12446418
• PubChem SID: 164301410
• PubChem CID: 28412164

CALCULATED PROPERTIES

• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2985432
• LogD (pH = 7.4): 2.3004177
• Log P: 2.3004415
• Molar Refractivity: 68.173 cm^3
• Polarizability: 25.799608 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.371

Product Information

• Purity: 95%