1-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]adamantane

• ChemBase ID: 99475
• Molecular Formular: C18H20BrF3O
• Molecular Mass: 389.2500096
• Monoisotopic Mass: 388.06496192
• SMILES: [C@@H]12C[C@H]3C[C@@H](C1)C[C@](C3)(C2)c1c(ccc(c1)Br)OCC(F)(F)F
• Canonical SMILES: Brc1ccc(c(c1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)OCC(F)(F)F
• InChI: InChI=1S/C18H20BrF3O/c19-14-1-2-16(23-10-18(20,21)22)15(6-14)17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,11-13H,3-5,7-10H2/t11?,12?,13?,17-
• InChIKey: VVQQXCFHILHKTG-CNWXQKJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]adamantane
• IUPAC Traditional name: 1-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]adamantane
• Synonyms: 2-(Adamantan-1-yl)-4-bromo-1-(2,2,2-trifluoroethoxy)benzene; 1-[5-Bromo-2-(2,2,2-trifluoroethoxy)phenyl]adamantane 98%

Database IDs

• MDL Number: MFCD09258647
• PubChem SID: 162085740
• PubChem CID: 26986024

CALCULATED PROPERTIES

• Acid pKa: 19.858507
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.8880653
• LogD (pH = 7.4): 5.8880653
• Log P: 5.8880653
• Molar Refractivity: 86.3022 cm^3
• Polarizability: 32.96805 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant