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

C13H20Br3NO2 — CID 4861379

IUPAC6-bromo-4-(dibromomethyl)-N-(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCOCCNC(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C
InChIInChI=1S/C13H20Br3NO2/c1-11(2)12(9(15)16)4-5-13(11,8(12)14)10(18)17-6-7-19-3/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKeyGFXWKVVQOLMEEB-UHFFFAOYSA-N
MW462.02 g/mol
LogP3.43
Rot. Bonds5

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

6-bromo-4-(dibromomethyl)-N-(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 4861379) has the molecular formula C13H20Br3NO2 and a molecular weight of 462.02 g/mol. Its IUPAC name is 6-bromo-4-(dibromomethyl)-N-(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name6-bromo-4-(dibromomethyl)-N-(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID4861379
Molecular FormulaC13H20Br3NO2
Molecular Weight462.02 g/mol
Exact Mass458.90
IUPAC Name6-bromo-4-(dibromomethyl)-N-(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCOCCNC(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C
InChIInChI=1S/C13H20Br3NO2/c1-11(2)12(9(15)16)4-5-13(11,8(12)14)10(18)17-6-7-19-3/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKeyGFXWKVVQOLMEEB-UHFFFAOYSA-N
XLogP3.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98144363
(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N,N,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98142940
6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 4513020
(1S,2S,4S)-2-bromo-N-(3-methoxypropyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98152140
ethyl 2-[[6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5153933
6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide
CID 4728107
1-tert-butyl-N-(2-methoxyethyl)cyclohexane-1-carboxamide
CID 51039629
1-N-butyl-1-N'-(2-methoxyethyl)cyclopropane-1,1-dicarboxamide
CID 108970983
2-[(1-hydroxycyclopentyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 65109266
N-(3-methoxypropyl)-3-methylpyrrolidine-3-carboxamide
CID 63138395
1-(4-amino-4-methylcyclohexyl)-3-(2-methoxyethyl)urea
CID 165468943
N-(2-methoxyethyl)-2-(spiro[3.5]nonan-3-ylamino)propanamide
CID 102952314

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(dibromomethyl)-N-(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 6-bromo-4-(dibromomethyl)-N-(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 4861379) is 6-bromo-4-(dibromomethyl)-N-(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 6-bromo-4-(dibromomethyl)-N-(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 6-bromo-4-(dibromomethyl)-N-(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is COCCNC(=O)C12CCC(C(Br)Br)(C1Br)C2(C)C.
What is the InChIKey of 6-bromo-4-(dibromomethyl)-N-(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is GFXWKVVQOLMEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20Br3NO2/c1-11(2)12(9(15)16)4-5-13(11,8(12)14)10(18)17-6-7-19-3/h8-9H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 6-bromo-4-(dibromomethyl)-N-(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
6-bromo-4-(dibromomethyl)-N-(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 462.02 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(dibromomethyl)-N-(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 4861379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).