1,3-dibromo-5,7-bis(trifluoromethyl)adamantane

• ChemBase ID: 263464
• Molecular Formular: C12H12Br2F6
• Molecular Mass: 430.0220992
• Monoisotopic Mass: 427.9209937
• SMILES: C12(C(F)(F)F)CC3(C(F)(F)F)CC(C1)(CC(C2)(C3)Br)Br
• Canonical SMILES: BrC12CC3(Br)CC(C2)(CC(C1)(C3)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H12Br2F6/c13-9-2-7(11(15,16)17)1-8(4-9,12(18,19)20)5-10(14,3-7)6-9/h1-6H2
• InChIKey: SPOYIONQSAAPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-5,7-bis(trifluoromethyl)adamantane
• IUPAC Traditional name: 1,3-dibromo-5,7-bis(trifluoromethyl)adamantane
• Synonyms: 1,3-dibromo-5,7-bis(trifluoromethyl)adamantane

Database IDs

• MDL Number: MFCD00181055
• PubChem SID: 164319374
• PubChem CID: 12502529

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5939507
• LogD (pH = 7.4): 4.5939507
• Log P: 4.5939507
• Molar Refractivity: 68.4008 cm^3
• Polarizability: 25.984598 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.514

Product Information

• Purity: 95%