1-bromo-3,5-di(propan-2-yl)adamantane

C16H27Br — CID 22763947

IUPAC1-bromo-3,5-di(propan-2-yl)adamantane
SMILESCC(C)C12CC3CC(Br)(C1)CC(C(C)C)(C3)C2
InChIInChI=1S/C16H27Br/c1-11(2)14-5-13-6-15(8-14,12(3)4)10-16(17,7-13)9-14/h11-13H,5-10H2,1-4H3
InChIKeyVHOBEWBLBNUWEL-UHFFFAOYSA-N
MW299.30 g/mol
LogP5.40
Rot. Bonds2

About 1-bromo-3,5-di(propan-2-yl)adamantane

1-bromo-3,5-di(propan-2-yl)adamantane (PubChem CID 22763947) has the molecular formula C16H27Br and a molecular weight of 299.30 g/mol. Its IUPAC name is 1-bromo-3,5-di(propan-2-yl)adamantane.

Molecular Properties

Compound Name1-bromo-3,5-di(propan-2-yl)adamantane
PubChem CID22763947
Molecular FormulaC16H27Br
Molecular Weight299.30 g/mol
Exact Mass298.13
IUPAC Name1-bromo-3,5-di(propan-2-yl)adamantane
SMILESCC(C)C12CC3CC(Br)(C1)CC(C(C)C)(C3)C2
InChIInChI=1S/C16H27Br/c1-11(2)14-5-13-6-15(8-14,12(3)4)10-16(17,7-13)9-14/h11-13H,5-10H2,1-4H3
InChIKeyVHOBEWBLBNUWEL-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.30
LogP ≤ 55.40
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-di(propan-2-yl)adamantane?
The IUPAC name of 1-bromo-3,5-di(propan-2-yl)adamantane (CID 22763947) is 1-bromo-3,5-di(propan-2-yl)adamantane.
What is the SMILES notation for 1-bromo-3,5-di(propan-2-yl)adamantane?
The canonical SMILES for 1-bromo-3,5-di(propan-2-yl)adamantane is CC(C)C12CC3CC(Br)(C1)CC(C(C)C)(C3)C2.
What is the InChIKey of 1-bromo-3,5-di(propan-2-yl)adamantane?
The InChIKey is VHOBEWBLBNUWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27Br/c1-11(2)14-5-13-6-15(8-14,12(3)4)10-16(17,7-13)9-14/h11-13H,5-10H2,1-4H3.
What are the key properties of 1-bromo-3,5-di(propan-2-yl)adamantane?
1-bromo-3,5-di(propan-2-yl)adamantane has a molecular weight of 299.30 g/mol, XLogP of 5.40, 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-di(propan-2-yl)adamantane is sourced from PubChem (CID 22763947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).