[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C16H25Br3N2O2 — CID 4861371

IUPAC[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCC1(C)C2(C(=O)N3CCN(CCO)CC3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C16H25Br3N2O2/c1-14(2)15(12(18)19)3-4-16(14,11(15)17)13(23)21-7-5-20(6-8-21)9-10-22/h11-12,22H,3-10H2,1-2H3
InChIKeyDXKPXGRHTNETSE-UHFFFAOYSA-N
MW517.10 g/mol
LogP2.81
Rot. Bonds4

About [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 4861371) has the molecular formula C16H25Br3N2O2 and a molecular weight of 517.10 g/mol. Its IUPAC name is [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID4861371
Molecular FormulaC16H25Br3N2O2
Molecular Weight517.10 g/mol
Exact Mass513.95
IUPAC Name[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCC1(C)C2(C(=O)N3CCN(CCO)CC3)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C16H25Br3N2O2/c1-14(2)15(12(18)19)3-4-16(14,11(15)17)13(23)21-7-5-20(6-8-21)9-10-22/h11-12,22H,3-10H2,1-2H3
InChIKeyDXKPXGRHTNETSE-UHFFFAOYSA-N
XLogP2.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.10
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 4861371) is [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is CC1(C)C2(C(=O)N3CCN(CCO)CC3)CCC1(C(Br)Br)C2Br.
What is the InChIKey of [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is DXKPXGRHTNETSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br3N2O2/c1-14(2)15(12(18)19)3-4-16(14,11(15)17)13(23)21-7-5-20(6-8-21)9-10-22/h11-12,22H,3-10H2,1-2H3.
What are the key properties of [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 517.10 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4861371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).