6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

C17H16Br3ClF3NO — CID 4504932

About 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide

6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 4504932) has the molecular formula C17H16Br3ClF3NO and a molecular weight of 582.48 g/mol. Its IUPAC name is 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

• Compound Name: 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
• PubChem CID: 4504932
• Molecular Formula: C17H16Br3ClF3NO
• Molecular Weight: 582.48 g/mol
• Exact Mass: 578.84
• IUPAC Name: 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
• SMILES: CC1(C)C2(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CCC1(C(Br)Br)C2Br
• InChI: InChI=1S/C17H16Br3ClF3NO/c1-14(2)15(12(19)20)5-6-16(14,11(15)18)13(26)25-10-7-8(17(22,23)24)3-4-9(10)21/h3-4,7,11-12H,5-6H2,1-2H3,(H,25,26)
• InChIKey: RPSHGTUVSBAKTO-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.48
LogP ≤ 5	6.98
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 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?

The IUPAC name of 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 4504932) is 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.

What is the SMILES notation for 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?

The canonical SMILES for 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is CC1(C)C2(C(=O)Nc3cc(C(F)(F)F)ccc3Cl)CCC1(C(Br)Br)C2Br.

What is the InChIKey of 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?

The InChIKey is RPSHGTUVSBAKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br3ClF3NO/c1-14(2)15(12(19)20)5-6-16(14,11(15)18)13(26)25-10-7-8(17(22,23)24)3-4-9(10)21/h3-4,7,11-12H,5-6H2,1-2H3,(H,25,26).

What are the key properties of 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?

6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 582.48 g/mol, XLogP of 6.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 4504932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).