1,3-diethyl 2-[(3-fluorophenyl)methyl]-2-methylpropanedioate

• ChemBase ID: 248834
• Molecular Formular: C15H19FO4
• Molecular Mass: 282.3073632
• Monoisotopic Mass: 282.12673731
• SMILES: C(C(=O)OCC)(C(=O)OCC)(Cc1cc(F)ccc1)C
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(Cc1cccc(c1)F)C
• InChI: InChI=1S/C15H19FO4/c1-4-19-13(17)15(3,14(18)20-5-2)10-11-7-6-8-12(16)9-11/h6-9H,4-5,10H2,1-3H3
• InChIKey: BVUAMFMREMKACT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-[(3-fluorophenyl)methyl]-2-methylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-[(3-fluorophenyl)methyl]-2-methylpropanedioate
• Synonyms: 1,3-diethyl 2-[(3-fluorophenyl)methyl]-2-methylpropanedioate

Database IDs

• PubChem SID: 164304744
• PubChem CID: 71758602

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4943619
• LogD (pH = 7.4): 3.4943619
• Log P: 3.4943619
• Molar Refractivity: 72.0111 cm^3
• Polarizability: 28.14681 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.306

Product Information

• Purity: 95%