2-[3-(trifluoromethyl)adamantan-1-yl]acetic acid

• ChemBase ID: 246071
• Molecular Formular: C13H17F3O2
• Molecular Mass: 262.2680896
• Monoisotopic Mass: 262.11806444
• SMILES: C12(C(F)(F)F)CC3(CC(=O)O)CC(C1)CC(C2)C3
• Canonical SMILES: OC(=O)CC12CC3CC(C1)CC(C2)(C3)C(F)(F)F
• InChI: InChI=1S/C13H17F3O2/c14-13(15,16)12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(17)18/h8-9H,1-7H2,(H,17,18)
• InChIKey: SLUXYLRGKSQUCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)adamantan-1-yl]acetic acid
• IUPAC Traditional name: [3-(trifluoromethyl)adamantan-1-yl]acetic acid
• Synonyms: 2-[3-(trifluoromethyl)adamantan-1-yl]acetic acid

Database IDs

• PubChem SID: 164301981
• PubChem CID: 71757874

CALCULATED PROPERTIES

• Acid pKa: 4.503809
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9402237
• LogD (pH = 7.4): 0.1709863
• Log P: 2.9768848
• Molar Refractivity: 58.3451 cm^3
• Polarizability: 22.41919 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 2.877

Product Information

• Purity: 95%