(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide

C13H20Br3NO — CID 98146084

IUPAC(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC(C)NC(=O)[C@]12CC[C@@](C(Br)Br)([C@@H]1Br)C2(C)C
InChIInChI=1S/C13H20Br3NO/c1-7(2)17-10(18)13-6-5-12(8(13)14,9(15)16)11(13,3)4/h7-9H,5-6H2,1-4H3,(H,17,18)/t8-,12-,13-/m0/s1
InChIKeyJEAXZBDSWRBFJL-HJIKLVIJSA-N
MW446.02 g/mol
LogP4.20
Rot. Bonds3

About (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide

(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 98146084) has the molecular formula C13H20Br3NO and a molecular weight of 446.02 g/mol. Its IUPAC name is (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID98146084
Molecular FormulaC13H20Br3NO
Molecular Weight446.02 g/mol
Exact Mass442.91
IUPAC Name(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC(C)NC(=O)[C@]12CC[C@@](C(Br)Br)([C@@H]1Br)C2(C)C
InChIInChI=1S/C13H20Br3NO/c1-7(2)17-10(18)13-6-5-12(8(13)14,9(15)16)11(13,3)4/h7-9H,5-6H2,1-4H3,(H,17,18)/t8-,12-,13-/m0/s1
InChIKeyJEAXZBDSWRBFJL-HJIKLVIJSA-N
XLogP4.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 54.20
H-Bond Donors ≤ 51
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 (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide (CID 98146084) is (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide is CC(C)NC(=O)[C@]12CC[C@@](C(Br)Br)([C@@H]1Br)C2(C)C.
What is the InChIKey of (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is JEAXZBDSWRBFJL-HJIKLVIJSA-N. The full InChI is InChI=1S/C13H20Br3NO/c1-7(2)17-10(18)13-6-5-12(8(13)14,9(15)16)11(13,3)4/h7-9H,5-6H2,1-4H3,(H,17,18)/t8-,12-,13-/m0/s1.
What are the key properties of (1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide?
(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 446.02 g/mol, XLogP of 4.20, 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-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 98146084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).