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

C16H17Br4NO — CID 4513022

IUPAC6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)C2(C(=O)Nc3ccccc3Br)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C16H17Br4NO/c1-14(2)15(12(19)20)7-8-16(14,11(15)18)13(22)21-10-6-4-3-5-9(10)17/h3-6,11-12H,7-8H2,1-2H3,(H,21,22)
InChIKeyUGHMDNWDHHKOQZ-UHFFFAOYSA-N
MW558.93 g/mol
LogP6.07
Rot. Bonds3

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

6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 4513022) has the molecular formula C16H17Br4NO and a molecular weight of 558.93 g/mol. Its IUPAC name is 6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID4513022
Molecular FormulaC16H17Br4NO
Molecular Weight558.93 g/mol
Exact Mass554.80
IUPAC Name6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)C2(C(=O)Nc3ccccc3Br)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C16H17Br4NO/c1-14(2)15(12(19)20)7-8-16(14,11(15)18)13(22)21-10-6-4-3-5-9(10)17/h3-6,11-12H,7-8H2,1-2H3,(H,21,22)
InChIKeyUGHMDNWDHHKOQZ-UHFFFAOYSA-N
XLogP6.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.93
LogP ≤ 56.07
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

6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 4513020
(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(2-methoxyphenyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98144363
(1R,4R,6R)-6-bromo-N-(2-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98144407
6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(2-methylquinolin-8-yl)bicyclo[2.1.1]hexane-1-carboxamide
CID 4728107
(1R,4R,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(3-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 98130303
(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 98144370
N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide
CID 4728125
(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
N-(2-bromophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63141111
6-bromo-4-(dibromomethyl)-N-(2-methoxyethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4861379
(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N,N,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98142940

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 4513022) is 6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is CC1(C)C2(C(=O)Nc3ccccc3Br)CCC1(C(Br)Br)C2Br.
What is the InChIKey of 6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is UGHMDNWDHHKOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br4NO/c1-14(2)15(12(19)20)7-8-16(14,11(15)18)13(22)21-10-6-4-3-5-9(10)17/h3-6,11-12H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 558.93 g/mol, XLogP of 6.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(2-bromophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 4513022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).