(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide

C17H20Br3NO — CID 98144370

About (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide

(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 98144370) has the molecular formula C17H20Br3NO and a molecular weight of 494.07 g/mol. Its IUPAC name is (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
• PubChem CID: 98144370
• Molecular Formula: C17H20Br3NO
• Molecular Weight: 494.07 g/mol
• Exact Mass: 490.91
• IUPAC Name: (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
• SMILES: Cc1ccc(NC(=O)[C@]23CC[C@@](C(Br)Br)([C@@H]2Br)C3(C)C)cc1
• InChI: InChI=1S/C17H20Br3NO/c1-10-4-6-11(7-5-10)21-14(22)17-9-8-16(12(17)18,13(19)20)15(17,2)3/h4-7,12-13H,8-9H2,1-3H3,(H,21,22)/t12-,16-,17-/m0/s1
• InChIKey: REKYONRMOXMTDQ-ZLIFDBKOSA-N
• XLogP: 5.62
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.07
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide?

The IUPAC name of (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide (CID 98144370) is (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide.

What is the SMILES notation for (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide?

The canonical SMILES for (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide is Cc1ccc(NC(=O)[C@]23CC[C@@](C(Br)Br)([C@@H]2Br)C3(C)C)cc1.

What is the InChIKey of (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide?

The InChIKey is REKYONRMOXMTDQ-ZLIFDBKOSA-N. The full InChI is InChI=1S/C17H20Br3NO/c1-10-4-6-11(7-5-10)21-14(22)17-9-8-16(12(17)18,13(19)20)15(17,2)3/h4-7,12-13H,8-9H2,1-3H3,(H,21,22)/t12-,16-,17-/m0/s1.

What are the key properties of (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide?

(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 494.07 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 98144370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).