1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluoroethan-1-amine

• ChemBase ID: 280125
• Molecular Formular: C10H12FNO2
• Molecular Mass: 197.2061832
• Monoisotopic Mass: 197.08520685
• SMILES: c12cc(ccc1OCCO2)C(N)CF
• Canonical SMILES: FCC(c1ccc2c(c1)OCCO2)N
• InChI: InChI=1S/C10H12FNO2/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5,8H,3-4,6,12H2
• InChIKey: BMYPPLZCPSWQBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluoroethan-1-amine
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluoroethanamine
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluoroethanamine

Database IDs

• MDL Number: MFCD09040721
• PubChem SID: 180665656
• PubChem CID: 16228767

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7891437
• LogD (pH = 7.4): -0.16613343
• Log P: 0.8729036
• Molar Refractivity: 49.7592 cm^3
• Polarizability: 19.561605 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.05

Product Information

• Purity: 95%