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

C16H17Br3ClNO — CID 4513021

IUPAC6-bromo-N-(2-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)C2(C(=O)Nc3ccccc3Cl)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C16H17Br3ClNO/c1-14(2)15(12(18)19)7-8-16(14,11(15)17)13(22)21-10-6-4-3-5-9(10)20/h3-6,11-12H,7-8H2,1-2H3,(H,21,22)
InChIKeyWCIANWBUGVAEMH-UHFFFAOYSA-N
MW514.48 g/mol
LogP5.96
Rot. Bonds3

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

6-bromo-N-(2-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 4513021) has the molecular formula C16H17Br3ClNO and a molecular weight of 514.48 g/mol. Its IUPAC name is 6-bromo-N-(2-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(2-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID4513021
Molecular FormulaC16H17Br3ClNO
Molecular Weight514.48 g/mol
Exact Mass510.85
IUPAC Name6-bromo-N-(2-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCC1(C)C2(C(=O)Nc3ccccc3Cl)CCC1(C(Br)Br)C2Br
InChIInChI=1S/C16H17Br3ClNO/c1-14(2)15(12(18)19)7-8-16(14,11(15)17)13(22)21-10-6-4-3-5-9(10)20/h3-6,11-12H,7-8H2,1-2H3,(H,21,22)
InChIKeyWCIANWBUGVAEMH-UHFFFAOYSA-N
XLogP5.96
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 55.96
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
6-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4504932
(1R,4S,6S)-6-bromo-N-(3-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98144367
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
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
N'-benzoyl-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carbohydrazide
CID 4728125
(1R,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98145970
(1S,4S,6S)-6-bromo-4-(dibromomethyl)-N-(3,5-dichloro-2-pyridinyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 11947493
(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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(2-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 6-bromo-N-(2-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 4513021) is 6-bromo-N-(2-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 6-bromo-N-(2-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 6-bromo-N-(2-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is CC1(C)C2(C(=O)Nc3ccccc3Cl)CCC1(C(Br)Br)C2Br.
What is the InChIKey of 6-bromo-N-(2-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is WCIANWBUGVAEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br3ClNO/c1-14(2)15(12(18)19)7-8-16(14,11(15)17)13(22)21-10-6-4-3-5-9(10)20/h3-6,11-12H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 6-bromo-N-(2-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide?
6-bromo-N-(2-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 514.48 g/mol, XLogP of 5.96, 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-chlorophenyl)-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 4513021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).