3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid

• ChemBase ID: 231676
• Molecular Formular: C18H21FO3
• Molecular Mass: 304.3559432
• Monoisotopic Mass: 304.14747275
• SMILES: C12(CC3(c4c(cc(cc4)OC)F)CC(C1)CC(C2)C3)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)F)C12CC3CC(C1)CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C18H21FO3/c1-22-13-2-3-14(15(19)5-13)17-6-11-4-12(7-17)9-18(8-11,10-17)16(20)21/h2-3,5,11-12H,4,6-10H2,1H3,(H,20,21)
• InChIKey: KJMFEKZUTNZVJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid
• IUPAC Traditional name: 3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid
• Synonyms: 3-(2-Fluoro-4-methoxy-phenyl)-adamantane-1-carboxylic acid

Database IDs

• MDL Number: MFCD03978336
• PubChem SID: 164287586
• PubChem CID: 3799467

CALCULATED PROPERTIES

• Acid pKa: 4.0489817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3361428
• LogD (pH = 7.4): 0.66835344
• Log P: 3.7986581
• Molar Refractivity: 79.638 cm^3
• Polarizability: 31.115175 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.075

Product Information

• Purity: 95%