1-(3,3-diethoxypropoxy)-3-fluorobenzene

• ChemBase ID: 286228
• Molecular Formular: C13H19FO3
• Molecular Mass: 242.2865632
• Monoisotopic Mass: 242.13182269
• SMILES: C(C(OCC)OCC)COc1cc(F)ccc1
• Canonical SMILES: CCOC(OCC)CCOc1cccc(c1)F
• InChI: InChI=1S/C13H19FO3/c1-3-15-13(16-4-2)8-9-17-12-7-5-6-11(14)10-12/h5-7,10,13H,3-4,8-9H2,1-2H3
• InChIKey: LHBHAEKTUKQRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,3-diethoxypropoxy)-3-fluorobenzene
• IUPAC Traditional name: 1-(3,3-diethoxypropoxy)-3-fluorobenzene
• Synonyms: 1-(3,3-diethoxypropoxy)-3-fluorobenzene

Database IDs

• MDL Number: MFCD18598386
• PubChem SID: 180671759
• PubChem CID: 63629803

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1741226
• LogD (pH = 7.4): 3.1741226
• Log P: 3.1741226
• Molar Refractivity: 63.5112 cm^3
• Polarizability: 24.962168 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.583

Product Information

• Purity: 95%