6-bromo-4-(dibromomethyl)-N-ethyl-N-(2-hydroxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

C14H22Br3NO2 — CID 4861373

IUPAC6-bromo-4-(dibromomethyl)-N-ethyl-N-(2-hydroxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCCN(CCO)C(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C
InChIInChI=1S/C14H22Br3NO2/c1-4-18(7-8-19)11(20)14-6-5-13(9(14)15,10(16)17)12(14,2)3/h9-10,19H,4-8H2,1-3H3
InChIKeyUWBVKPGEQKYTTM-UHFFFAOYSA-N
MW476.05 g/mol
LogP3.51
Rot. Bonds5

About 6-bromo-4-(dibromomethyl)-N-ethyl-N-(2-hydroxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

6-bromo-4-(dibromomethyl)-N-ethyl-N-(2-hydroxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 4861373) has the molecular formula C14H22Br3NO2 and a molecular weight of 476.05 g/mol. Its IUPAC name is 6-bromo-4-(dibromomethyl)-N-ethyl-N-(2-hydroxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name6-bromo-4-(dibromomethyl)-N-ethyl-N-(2-hydroxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID4861373
Molecular FormulaC14H22Br3NO2
Molecular Weight476.05 g/mol
Exact Mass472.92
IUPAC Name6-bromo-4-(dibromomethyl)-N-ethyl-N-(2-hydroxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCCN(CCO)C(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C
InChIInChI=1S/C14H22Br3NO2/c1-4-18(7-8-19)11(20)14-6-5-13(9(14)15,10(16)17)12(14,2)3/h9-10,19H,4-8H2,1-3H3
InChIKeyUWBVKPGEQKYTTM-UHFFFAOYSA-N
XLogP3.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.05
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-4-(dibromomethyl)-N-ethyl-N-(2-hydroxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 6-bromo-4-(dibromomethyl)-N-ethyl-N-(2-hydroxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 4861373) is 6-bromo-4-(dibromomethyl)-N-ethyl-N-(2-hydroxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 6-bromo-4-(dibromomethyl)-N-ethyl-N-(2-hydroxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 6-bromo-4-(dibromomethyl)-N-ethyl-N-(2-hydroxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is CCN(CCO)C(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C.
What is the InChIKey of 6-bromo-4-(dibromomethyl)-N-ethyl-N-(2-hydroxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is UWBVKPGEQKYTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Br3NO2/c1-4-18(7-8-19)11(20)14-6-5-13(9(14)15,10(16)17)12(14,2)3/h9-10,19H,4-8H2,1-3H3.
What are the key properties of 6-bromo-4-(dibromomethyl)-N-ethyl-N-(2-hydroxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
6-bromo-4-(dibromomethyl)-N-ethyl-N-(2-hydroxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 476.05 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(dibromomethyl)-N-ethyl-N-(2-hydroxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 4861373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).