1-(adamantan-1-yl)-4,4,4-trifluorobutane-1,3-dione

• ChemBase ID: 57094
• Molecular Formular: C14H17F3O2
• Molecular Mass: 274.2787896
• Monoisotopic Mass: 274.11806444
• SMILES: C1C2CC3CC1CC(C2)(C3)C(=O)CC(=O)C(F)(F)F
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)CC(=O)C(F)(F)F
• InChI: InChI=1S/C14H17F3O2/c15-14(16,17)12(19)4-11(18)13-5-8-1-9(6-13)3-10(2-8)7-13/h8-10H,1-7H2
• InChIKey: DLOXMVAITSLOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-1-yl)-4,4,4-trifluorobutane-1,3-dione
• IUPAC Traditional name: 1-(adamantan-1-yl)-4,4,4-trifluorobutane-1,3-dione
• Synonyms: 1-(1-Adamantyl)-4,4,4-trifluorobutane-1,3-dione

Database IDs

• MDL Number: MFCD03419461
• PubChem SID: 162061857
• PubChem CID: 11208075

CALCULATED PROPERTIES

• Acid pKa: 6.8775454
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0457606
• LogD (pH = 7.4): 3.4280338
• Log P: 4.0635843
• Molar Refractivity: 62.8448 cm^3
• Polarizability: 23.857216 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false