3-(trifluoromethyl)adamantane-1-carboxylic acid

• ChemBase ID: 284471
• Molecular Formular: C12H15F3O2
• Molecular Mass: 248.2415096
• Monoisotopic Mass: 248.10241438
• SMILES: C12(C(F)(F)F)CC3(C(=O)O)CC(C1)CC(C2)C3
• Canonical SMILES: OC(=O)C12CC3CC(C1)CC(C2)(C3)C(F)(F)F
• InChI: InChI=1S/C12H15F3O2/c13-12(14,15)11-4-7-1-8(5-11)3-10(2-7,6-11)9(16)17/h7-8H,1-6H2,(H,16,17)
• InChIKey: VIASLMWBGBODPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)adamantane-1-carboxylic acid
• IUPAC Traditional name: 3-(trifluoromethyl)adamantane-1-carboxylic acid
• Synonyms: 3-(trifluoromethyl)adamantane-1-carboxylic acid

Database IDs

• PubChem SID: 180670002
• PubChem CID: 13197352

CALCULATED PROPERTIES

• Acid pKa: 4.303075
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8225847
• LogD (pH = 7.4): 0.0834978
• Log P: 3.0442505
• Molar Refractivity: 53.7959 cm^3
• Polarizability: 20.623075 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.408

Product Information

• Purity: 95%