1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene

C13H16BrCl — CID 107003146

IUPAC1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene
SMILESCC1(C)CC1C(Br)Cc1cccc(Cl)c1
InChIInChI=1S/C13H16BrCl/c1-13(2)8-11(13)12(14)7-9-4-3-5-10(15)6-9/h3-6,11-12H,7-8H2,1-2H3
InChIKeyMWXFJOAFBBZVBR-UHFFFAOYSA-N
MW287.63 g/mol
LogP4.69
Rot. Bonds3

About 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene

1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene (PubChem CID 107003146) has the molecular formula C13H16BrCl and a molecular weight of 287.63 g/mol. Its IUPAC name is 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene
PubChem CID107003146
Molecular FormulaC13H16BrCl
Molecular Weight287.63 g/mol
Exact Mass286.01
IUPAC Name1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene
SMILESCC1(C)CC1C(Br)Cc1cccc(Cl)c1
InChIInChI=1S/C13H16BrCl/c1-13(2)8-11(13)12(14)7-9-4-3-5-10(15)6-9/h3-6,11-12H,7-8H2,1-2H3
InChIKeyMWXFJOAFBBZVBR-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.63
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene 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

1-bromo-3-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]benzene
CID 107003144
1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-4-chlorobenzene
CID 107003135
2-(3-chlorophenyl)-1-(2,2,5,5-tetramethyloxolan-3-yl)ethanamine
CID 114622806
N-[1-(3-chlorophenyl)propan-2-yl]-3,3-dimethylcyclopentan-1-amine
CID 80705084
2-(3-chlorophenyl)-1-(4,4-dimethylcyclohexyl)ethanol
CID 65389818
[2-(3-chlorophenyl)-1-(2,2-dimethylcyclohexyl)ethyl]hydrazine
CID 107193281
1-[1-bromo-2-(3-chlorophenyl)ethyl]-2,3,4,5,6-pentamethylbenzene
CID 63438087
1-(2-bromo-3-cyclopentylpropyl)-3-chlorobenzene
CID 63530757
N-[1-(3-chlorophenyl)propan-2-yl]-2,2-dimethylcyclopentan-1-amine
CID 79860721
1-chloro-3-(2-chloro-2-cyclopropylethyl)benzene
CID 63016501
2-(3-chlorophenyl)-1-(1-methylcyclohexyl)ethanamine
CID 106827634
N-[1-(3-chlorophenyl)propan-2-yl]cyclopentanamine
CID 43694776

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene?
The IUPAC name of 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene (CID 107003146) is 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene.
What is the SMILES notation for 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene?
The canonical SMILES for 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene is CC1(C)CC1C(Br)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene?
The InChIKey is MWXFJOAFBBZVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrCl/c1-13(2)8-11(13)12(14)7-9-4-3-5-10(15)6-9/h3-6,11-12H,7-8H2,1-2H3.
What are the key properties of 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene?
1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene has a molecular weight of 287.63 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-2-(2,2-dimethylcyclopropyl)ethyl]-3-chlorobenzene is sourced from PubChem (CID 107003146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).