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

C16H25Br3N2O — CID 4728096

IUPAC[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)CC1
InChIInChI=1S/C16H25Br3N2O/c1-4-20-7-9-21(10-8-20)13(22)16-6-5-15(11(16)17,12(18)19)14(16,2)3/h11-12H,4-10H2,1-3H3
InChIKeyBCGYXFXPGICFBS-UHFFFAOYSA-N
MW501.10 g/mol
LogP3.84
Rot. Bonds3

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

[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 4728096) has the molecular formula C16H25Br3N2O and a molecular weight of 501.10 g/mol. Its IUPAC name is [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID4728096
Molecular FormulaC16H25Br3N2O
Molecular Weight501.10 g/mol
Exact Mass497.95
IUPAC Name[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)CC1
InChIInChI=1S/C16H25Br3N2O/c1-4-20-7-9-21(10-8-20)13(22)16-6-5-15(11(16)17,12(18)19)14(16,2)3/h11-12H,4-10H2,1-3H3
InChIKeyBCGYXFXPGICFBS-UHFFFAOYSA-N
XLogP3.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.10
LogP ≤ 53.84
H-Bond Donors ≤ 50
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)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-ethylpiperazin-1-yl)methanone (CID 4728096) is [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)CC1.
What is the InChIKey of [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is BCGYXFXPGICFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br3N2O/c1-4-20-7-9-21(10-8-20)13(22)16-6-5-15(11(16)17,12(18)19)14(16,2)3/h11-12H,4-10H2,1-3H3.
What are the key properties of [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-ethylpiperazin-1-yl)methanone?
[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 501.10 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 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-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 4728096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).