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

C10H14Br3NO — CID 98043685

IUPAC(1S,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)[C@]2(C(N)=O)CC[C@]1(C(Br)Br)[C@H]2Br
InChIInChI=1S/C10H14Br3NO/c1-8(2)9(6(12)13)3-4-10(8,5(9)11)7(14)15/h5-6H,3-4H2,1-2H3,(H2,14,15)/t5-,9-,10-/m1/s1
InChIKeyWRGBBEYNVBRDQZ-UAINPKIQSA-N
MW403.94 g/mol
LogP3.16
Rot. Bonds2

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

(1S,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 98043685) has the molecular formula C10H14Br3NO and a molecular weight of 403.94 g/mol. Its IUPAC name is (1S,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID98043685
Molecular FormulaC10H14Br3NO
Molecular Weight403.94 g/mol
Exact Mass400.86
IUPAC Name(1S,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)[C@]2(C(N)=O)CC[C@]1(C(Br)Br)[C@H]2Br
InChIInChI=1S/C10H14Br3NO/c1-8(2)9(6(12)13)3-4-10(8,5(9)11)7(14)15/h5-6H,3-4H2,1-2H3,(H2,14,15)/t5-,9-,10-/m1/s1
InChIKeyWRGBBEYNVBRDQZ-UAINPKIQSA-N
XLogP3.16
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N,N,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98142940
(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
[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
(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 98144370
(1R,4R,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(3-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 98130303
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
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylate
CID 4861380
(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 (1S,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of (1S,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 98043685) is (1S,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for (1S,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for (1S,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is CC1(C)[C@]2(C(N)=O)CC[C@]1(C(Br)Br)[C@H]2Br.
What is the InChIKey of (1S,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is WRGBBEYNVBRDQZ-UAINPKIQSA-N. The full InChI is InChI=1S/C10H14Br3NO/c1-8(2)9(6(12)13)3-4-10(8,5(9)11)7(14)15/h5-6H,3-4H2,1-2H3,(H2,14,15)/t5-,9-,10-/m1/s1.
What are the key properties of (1S,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
(1S,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 403.94 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 98043685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).