[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(3-methylpiperidin-1-yl)methanone

C16H24Br3NO — CID 4861368

IUPAC[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)C1
InChIInChI=1S/C16H24Br3NO/c1-10-5-4-8-20(9-10)13(21)16-7-6-15(11(16)17,12(18)19)14(16,2)3/h10-12H,4-9H2,1-3H3
InChIKeyUALGXJUZIFPPRB-UHFFFAOYSA-N
MW486.09 g/mol
LogP4.93
Rot. Bonds2

About [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(3-methylpiperidin-1-yl)methanone

[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 4861368) has the molecular formula C16H24Br3NO and a molecular weight of 486.09 g/mol. Its IUPAC name is [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(3-methylpiperidin-1-yl)methanone
PubChem CID4861368
Molecular FormulaC16H24Br3NO
Molecular Weight486.09 g/mol
Exact Mass482.94
IUPAC Name[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)C1
InChIInChI=1S/C16H24Br3NO/c1-10-5-4-8-20(9-10)13(21)16-7-6-15(11(16)17,12(18)19)14(16,2)3/h10-12H,4-9H2,1-3H3
InChIKeyUALGXJUZIFPPRB-UHFFFAOYSA-N
XLogP4.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.09
LogP ≤ 54.93
H-Bond Donors ≤ 50
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-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(3-methylpiperidin-1-yl)methanone (CID 4861368) is [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)C23CCC(C(Br)Br)(C2Br)C3(C)C)C1.
What is the InChIKey of [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is UALGXJUZIFPPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br3NO/c1-10-5-4-8-20(9-10)13(21)16-7-6-15(11(16)17,12(18)19)14(16,2)3/h10-12H,4-9H2,1-3H3.
What are the key properties of [6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(3-methylpiperidin-1-yl)methanone?
[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 486.09 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 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]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 4861368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).