1-(2-aminopropoxy)-2,4-difluorobenzene

• ChemBase ID: 262419
• Molecular Formular: C9H11F2NO
• Molecular Mass: 187.1865464
• Monoisotopic Mass: 187.08087042
• SMILES: c1(cc(ccc1OCC(N)C)F)F
• Canonical SMILES: CC(COc1ccc(cc1F)F)N
• InChI: InChI=1S/C9H11F2NO/c1-6(12)5-13-9-3-2-7(10)4-8(9)11/h2-4,6H,5,12H2,1H3
• InChIKey: KWCXWMIRJGOFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminopropoxy)-2,4-difluorobenzene
• IUPAC Traditional name: 1-(2-aminopropoxy)-2,4-difluorobenzene
• Synonyms: 1-(2-aminopropoxy)-2,4-difluorobenzene

Database IDs

• MDL Number: MFCD09735791
• PubChem SID: 164318329
• PubChem CID: 16789030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2698089
• LogD (pH = 7.4): -0.35097632
• Log P: 1.7205696
• Molar Refractivity: 45.3226 cm^3
• Polarizability: 17.455572 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.846

Product Information

• Purity: 95%