6-bromo-N-tert-butyl-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide

C14H24BrNO — CID 4728155

IUPAC6-bromo-N-tert-butyl-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC(C)(C)NC(=O)C12CCC(C)(C1Br)C2(C)C
InChIInChI=1S/C14H24BrNO/c1-11(2,3)16-10(17)14-8-7-13(6,9(14)15)12(14,4)5/h9H,7-8H2,1-6H3,(H,16,17)
InChIKeyFRKDYUCJZQJOSF-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.49
Rot. Bonds1

About 6-bromo-N-tert-butyl-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide

6-bromo-N-tert-butyl-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 4728155) has the molecular formula C14H24BrNO and a molecular weight of 302.26 g/mol. Its IUPAC name is 6-bromo-N-tert-butyl-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name6-bromo-N-tert-butyl-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID4728155
Molecular FormulaC14H24BrNO
Molecular Weight302.26 g/mol
Exact Mass301.10
IUPAC Name6-bromo-N-tert-butyl-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC(C)(C)NC(=O)C12CCC(C)(C1Br)C2(C)C
InChIInChI=1S/C14H24BrNO/c1-11(2,3)16-10(17)14-8-7-13(6,9(14)15)12(14,4)5/h9H,7-8H2,1-6H3,(H,16,17)
InChIKeyFRKDYUCJZQJOSF-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 6-bromo-N-tert-butyl-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 6-bromo-N-tert-butyl-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 4728155) is 6-bromo-N-tert-butyl-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 6-bromo-N-tert-butyl-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 6-bromo-N-tert-butyl-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide is CC(C)(C)NC(=O)C12CCC(C)(C1Br)C2(C)C.
What is the InChIKey of 6-bromo-N-tert-butyl-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is FRKDYUCJZQJOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNO/c1-11(2,3)16-10(17)14-8-7-13(6,9(14)15)12(14,4)5/h9H,7-8H2,1-6H3,(H,16,17).
What are the key properties of 6-bromo-N-tert-butyl-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
6-bromo-N-tert-butyl-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 302.26 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-tert-butyl-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 4728155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).