[(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone

C15H22Br3NO — CID 98422807

IUPAC[(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone
SMILESCC1(C)[C@@]2(C(=O)N3CCCCC3)CC[C@@]1(C(Br)Br)[C@@H]2Br
InChIInChI=1S/C15H22Br3NO/c1-13(2)14(11(17)18)6-7-15(13,10(14)16)12(20)19-8-4-3-5-9-19/h10-11H,3-9H2,1-2H3/t10-,14-,15-/m0/s1
InChIKeyVMWYZDLUGHXOAF-LKTVYLICSA-N
MW472.06 g/mol
LogP4.68
Rot. Bonds2

About [(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone

[(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone (PubChem CID 98422807) has the molecular formula C15H22Br3NO and a molecular weight of 472.06 g/mol. Its IUPAC name is [(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone
PubChem CID98422807
Molecular FormulaC15H22Br3NO
Molecular Weight472.06 g/mol
Exact Mass468.93
IUPAC Name[(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone
SMILESCC1(C)[C@@]2(C(=O)N3CCCCC3)CC[C@@]1(C(Br)Br)[C@@H]2Br
InChIInChI=1S/C15H22Br3NO/c1-13(2)14(11(17)18)6-7-15(13,10(14)16)12(20)19-8-4-3-5-9-19/h10-11H,3-9H2,1-2H3/t10-,14-,15-/m0/s1
InChIKeyVMWYZDLUGHXOAF-LKTVYLICSA-N
XLogP4.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.06
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 4861371
(1S,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98043685
(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide
CID 98146084
3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 3399336
6-bromo-N-(2-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4513021
(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 98144370
6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4513022
(1R,4R,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(3-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 98130303
N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide
CID 4728125
N,N-dibenzyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4513009
(1R,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(1,3-thiazol-2-yl)bicyclo[2.1.1]hexane-1-carboxamide
CID 11887479
6-bromo-4-(dibromomethyl)-N-[4-(difluoromethylsulfanyl)phenyl]-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 5218924

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone?
The IUPAC name of [(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone (CID 98422807) is [(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone?
The canonical SMILES for [(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone is CC1(C)[C@@]2(C(=O)N3CCCCC3)CC[C@@]1(C(Br)Br)[C@@H]2Br.
What is the InChIKey of [(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone?
The InChIKey is VMWYZDLUGHXOAF-LKTVYLICSA-N. The full InChI is InChI=1S/C15H22Br3NO/c1-13(2)14(11(17)18)6-7-15(13,10(14)16)12(20)19-8-4-3-5-9-19/h10-11H,3-9H2,1-2H3/t10-,14-,15-/m0/s1.
What are the key properties of [(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone?
[(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone has a molecular weight of 472.06 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 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-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 98422807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).