6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide

C17H21BrClNO — CID 4728172

IUPAC6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCc1ccc(NC(=O)C23CCC(C)(C2Br)C3(C)C)cc1Cl
InChIInChI=1S/C17H21BrClNO/c1-10-5-6-11(9-12(10)19)20-14(21)17-8-7-16(4,13(17)18)15(17,2)3/h5-6,9,13H,7-8H2,1-4H3,(H,20,21)
InChIKeyKGPIAXWFXDVBDI-UHFFFAOYSA-N
MW370.72 g/mol
LogP5.18
Rot. Bonds2

About 6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide

6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide (PubChem CID 4728172) has the molecular formula C17H21BrClNO and a molecular weight of 370.72 g/mol. Its IUPAC name is 6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
PubChem CID4728172
Molecular FormulaC17H21BrClNO
Molecular Weight370.72 g/mol
Exact Mass369.05
IUPAC Name6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
SMILESCc1ccc(NC(=O)C23CCC(C)(C2Br)C3(C)C)cc1Cl
InChIInChI=1S/C17H21BrClNO/c1-10-5-6-11(9-12(10)19)20-14(21)17-8-7-16(4,13(17)18)15(17,2)3/h5-6,9,13H,7-8H2,1-4H3,(H,20,21)
InChIKeyKGPIAXWFXDVBDI-UHFFFAOYSA-N
XLogP5.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.72
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4S,6R)-6-bromo-N-(4-bromophenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 11881511
1-amino-N-(3-chloro-4-methylphenyl)cyclopentane-1-carboxamide
CID 60867567
2-amino-N-(3-chloro-4-methylphenyl)-1-methylcyclopentane-1-carboxamide
CID 82763741
N-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxamide
CID 63140585
N-(3-chloro-4-methylphenyl)-1-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 110439353
N-(3-chloro-4-methylphenyl)-1-phenylcyclobutane-1-carboxamide
CID 110438526
(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(4-methylphenyl)bicyclo[2.1.1]hexane-1-carboxamide
CID 98144370
N-(3-chloro-4-methylphenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838814
N-(3-chloro-4-methylphenyl)-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 80703460
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
N-(3-chloro-4-methylphenyl)-1-(2-methoxyphenyl)cyclobutane-1-carboxamide
CID 110439021
1-N-(3-chloro-4-methylphenyl)-1-N'-(2,3-dichlorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982818

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
The IUPAC name of 6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide (CID 4728172) is 6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide.
What is the SMILES notation for 6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
The canonical SMILES for 6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide is Cc1ccc(NC(=O)C23CCC(C)(C2Br)C3(C)C)cc1Cl.
What is the InChIKey of 6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
The InChIKey is KGPIAXWFXDVBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClNO/c1-10-5-6-11(9-12(10)19)20-14(21)17-8-7-16(4,13(17)18)15(17,2)3/h5-6,9,13H,7-8H2,1-4H3,(H,20,21).
What are the key properties of 6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide?
6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide has a molecular weight of 370.72 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-chloro-4-methylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide is sourced from PubChem (CID 4728172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).