3-[3-(4-fluorophenoxy)phenyl]propanoic acid

• ChemBase ID: 117990
• Molecular Formular: C15H13FO3
• Molecular Mass: 260.2603232
• Monoisotopic Mass: 260.0848725
• SMILES: C(=O)(CCc1cc(Oc2ccc(F)cc2)ccc1)O
• Canonical SMILES: OC(=O)CCc1cccc(c1)Oc1ccc(cc1)F
• InChI: InChI=1S/C15H13FO3/c16-12-5-7-13(8-6-12)19-14-3-1-2-11(10-14)4-9-15(17)18/h1-3,5-8,10H,4,9H2,(H,17,18)
• InChIKey: VGIQSBXUZNYHGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-fluorophenoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-[3-(4-fluorophenoxy)phenyl]propanoic acid
• Synonyms: 3-[3-(4-fluorophenoxy)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD11655656
• PubChem SID: 162098652
• PubChem CID: 33679803

CALCULATED PROPERTIES

• Acid pKa: 3.7439191
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9421786
• LogD (pH = 7.4): 0.41130963
• Log P: 3.698552
• Molar Refractivity: 68.4238 cm^3
• Polarizability: 26.362972 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.559

Product Information

• Purity: 95+%