1-bromo-3,5-diethyladamantane

C14H23Br — CID 12910650

IUPAC1-bromo-3,5-diethyladamantane
SMILESCCC12CC3CC(Br)(C1)CC(CC)(C3)C2
InChIInChI=1S/C14H23Br/c1-3-12-5-11-6-13(4-2,8-12)10-14(15,7-11)9-12/h11H,3-10H2,1-2H3
InChIKeyJJJHMTZMITZWDM-UHFFFAOYSA-N
MW271.24 g/mol
LogP4.91
Rot. Bonds2

About 1-bromo-3,5-diethyladamantane

1-bromo-3,5-diethyladamantane (PubChem CID 12910650) has the molecular formula C14H23Br and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-bromo-3,5-diethyladamantane.

Molecular Properties

Compound Name1-bromo-3,5-diethyladamantane
PubChem CID12910650
Molecular FormulaC14H23Br
Molecular Weight271.24 g/mol
Exact Mass270.10
IUPAC Name1-bromo-3,5-diethyladamantane
SMILESCCC12CC3CC(Br)(C1)CC(CC)(C3)C2
InChIInChI=1S/C14H23Br/c1-3-12-5-11-6-13(4-2,8-12)10-14(15,7-11)9-12/h11H,3-10H2,1-2H3
InChIKeyJJJHMTZMITZWDM-UHFFFAOYSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 54.91
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 1-bromo-3,5-diethyladamantane?
The IUPAC name of 1-bromo-3,5-diethyladamantane (CID 12910650) is 1-bromo-3,5-diethyladamantane.
What is the SMILES notation for 1-bromo-3,5-diethyladamantane?
The canonical SMILES for 1-bromo-3,5-diethyladamantane is CCC12CC3CC(Br)(C1)CC(CC)(C3)C2.
What is the InChIKey of 1-bromo-3,5-diethyladamantane?
The InChIKey is JJJHMTZMITZWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23Br/c1-3-12-5-11-6-13(4-2,8-12)10-14(15,7-11)9-12/h11H,3-10H2,1-2H3.
What are the key properties of 1-bromo-3,5-diethyladamantane?
1-bromo-3,5-diethyladamantane has a molecular weight of 271.24 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,5-diethyladamantane is sourced from PubChem (CID 12910650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).