(3R,5S)-1-bromo-3,5-dimethyladamantane

C12H19Br — CID 1268039

IUPAC(3R,5S)-1-bromo-3,5-dimethyladamantane
SMILESC[C@]12CC3CC(Br)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C12H19Br/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8H2,1-2H3/t9?,10-,11+,12?
InChIKeyQUCXLVDIVQWYJR-WSVSKBAQSA-N
MW243.19 g/mol
LogP4.13
Rot. Bonds

About (3R,5S)-1-bromo-3,5-dimethyladamantane

(3R,5S)-1-bromo-3,5-dimethyladamantane (PubChem CID 1268039) has the molecular formula C12H19Br and a molecular weight of 243.19 g/mol. Its IUPAC name is (3R,5S)-1-bromo-3,5-dimethyladamantane.

Molecular Properties

Compound Name(3R,5S)-1-bromo-3,5-dimethyladamantane
PubChem CID1268039
Molecular FormulaC12H19Br
Molecular Weight243.19 g/mol
Exact Mass242.07
IUPAC Name(3R,5S)-1-bromo-3,5-dimethyladamantane
SMILESC[C@]12CC3CC(Br)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C12H19Br/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8H2,1-2H3/t9?,10-,11+,12?
InChIKeyQUCXLVDIVQWYJR-WSVSKBAQSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-bromo-3,5-dimethyladamantane?
The IUPAC name of (3R,5S)-1-bromo-3,5-dimethyladamantane (CID 1268039) is (3R,5S)-1-bromo-3,5-dimethyladamantane.
What is the SMILES notation for (3R,5S)-1-bromo-3,5-dimethyladamantane?
The canonical SMILES for (3R,5S)-1-bromo-3,5-dimethyladamantane is C[C@]12CC3CC(Br)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of (3R,5S)-1-bromo-3,5-dimethyladamantane?
The InChIKey is QUCXLVDIVQWYJR-WSVSKBAQSA-N. The full InChI is InChI=1S/C12H19Br/c1-10-3-9-4-11(2,6-10)8-12(13,5-9)7-10/h9H,3-8H2,1-2H3/t9?,10-,11+,12?.
What are the key properties of (3R,5S)-1-bromo-3,5-dimethyladamantane?
(3R,5S)-1-bromo-3,5-dimethyladamantane has a molecular weight of 243.19 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-bromo-3,5-dimethyladamantane is sourced from PubChem (CID 1268039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).