3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid

• ChemBase ID: 101907
• Molecular Formular: C14H16F6O2
• Molecular Mass: 330.2660592
• Monoisotopic Mass: 330.10544907
• SMILES: C12(C(C(C(F)(F)F)F)(F)F)CC3(C(=O)O)CC(C2)CC(C1)C3
• Canonical SMILES: FC(C(C12CC3CC(C1)CC(C2)(C3)C(=O)O)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H16F6O2/c15-9(14(18,19)20)13(16,17)12-4-7-1-8(5-12)3-11(2-7,6-12)10(21)22/h7-9H,1-6H2,(H,21,22)
• InChIKey: GLJDZZQQPFAEPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid
• IUPAC Traditional name: 3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid
• Synonyms: 3-(1,1,2,3,3,3-hexafluoropropyl)adamantane-1-carboxylic acid

Database IDs

• CAS Number: 86301-98-6
• MDL Number: MFCD00193108
• PubChem SID: 162090078
• PubChem CID: 2729448

CALCULATED PROPERTIES

• Acid pKa: 3.8514254
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3531048
• LogD (pH = 7.4): 0.76764125
• Log P: 4.00565
• Molar Refractivity: 62.7343 cm^3
• Polarizability: 23.998371 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 117°C
• Hydrophobicity(logP): 3.27

Product Information

• Purity: 95%; 97%