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

C12H18Br3NO — CID 98142940

IUPAC(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N,N,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCN(C)C(=O)[C@]12CC[C@@](C(Br)Br)([C@H]1Br)C2(C)C
InChIInChI=1S/C12H18Br3NO/c1-10(2)11(8(14)15)5-6-12(10,7(11)13)9(17)16(3)4/h7-8H,5-6H2,1-4H3/t7-,11+,12+/m1/s1
InChIKeyTVONSFUYJGNUKO-MKCWBWRRSA-N
MW431.99 g/mol
LogP3.76
Rot. Bonds2

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

(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N,N,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 98142940) has the molecular formula C12H18Br3NO and a molecular weight of 431.99 g/mol. Its IUPAC name is (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N,N,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N,N,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID98142940
Molecular FormulaC12H18Br3NO
Molecular Weight431.99 g/mol
Exact Mass428.89
IUPAC Name(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N,N,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCN(C)C(=O)[C@]12CC[C@@](C(Br)Br)([C@H]1Br)C2(C)C
InChIInChI=1S/C12H18Br3NO/c1-10(2)11(8(14)15)5-6-12(10,7(11)13)9(17)16(3)4/h7-8H,5-6H2,1-4H3/t7-,11+,12+/m1/s1
InChIKeyTVONSFUYJGNUKO-MKCWBWRRSA-N
XLogP3.76
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 53.76
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

(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
[(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone
CID 98422807
(1R,4R,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(3-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 98130303
[3-[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]oxyphenyl] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
CID 4861391
6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-4-ylbicyclo[2.1.1]hexane-1-carboxamide
CID 3525410
(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 98144370
[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 4861371
6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4513022
6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 4513020
N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide
CID 4728125
6-bromo-N-(2-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4513021

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N,N,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N,N,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide (CID 98142940) is (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N,N,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N,N,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N,N,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide is CN(C)C(=O)[C@]12CC[C@@](C(Br)Br)([C@H]1Br)C2(C)C.
What is the InChIKey of (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N,N,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is TVONSFUYJGNUKO-MKCWBWRRSA-N. The full InChI is InChI=1S/C12H18Br3NO/c1-10(2)11(8(14)15)5-6-12(10,7(11)13)9(17)16(3)4/h7-8H,5-6H2,1-4H3/t7-,11+,12+/m1/s1.
What are the key properties of (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N,N,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide?
(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N,N,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 431.99 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S)-6-bromo-4-(dibromomethyl)-N,N,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 98142940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).