(1r,3s)-2-bromoadamantane

• ChemBase ID: 77207
• Molecular Formular: C10H15Br
• Molecular Mass: 215.1301
• Monoisotopic Mass: 214.03571248
• SMILES: [C@H]12C[C@@H]3C[C@H](C1)C[C@H](C3)C2Br
• Canonical SMILES: BrC1[C@@H]2C[C@@H]3C[C@@H]1C[C@H](C2)C3
• InChI: InChI=1S/C10H15Br/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2
• InChIKey: RCXJARRRXOPXBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,3s)-2-bromoadamantane
• IUPAC Traditional name: (1r,3s)-2-bromoadamantane
• Synonyms: 2-Bromoadamantane

Database IDs

• CAS Number: 7314-85-4
• MDL Number: MFCD00074745
• PubChem SID: 162042080
• PubChem CID: 522482

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1973126
• LogD (pH = 7.4): 3.1973126
• Log P: 3.1973126
• Molar Refractivity: 49.746 cm^3
• Polarizability: 19.621735 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true