1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane

C15H20BrClO — CID 63459314

IUPAC1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane
SMILESClC1CCCCCC1CCOc1cccc(Br)c1
InChIInChI=1S/C15H20BrClO/c16-13-6-4-7-14(11-13)18-10-9-12-5-2-1-3-8-15(12)17/h4,6-7,11-12,15H,1-3,5,8-10H2
InChIKeyOAPRWZVFHKZHQN-UHFFFAOYSA-N
MW331.68 g/mol
LogP5.41
Rot. Bonds4

About 1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane

1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane (PubChem CID 63459314) has the molecular formula C15H20BrClO and a molecular weight of 331.68 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane
PubChem CID63459314
Molecular FormulaC15H20BrClO
Molecular Weight331.68 g/mol
Exact Mass330.04
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane
SMILESClC1CCCCCC1CCOc1cccc(Br)c1
InChIInChI=1S/C15H20BrClO/c16-13-6-4-7-14(11-13)18-10-9-12-5-2-1-3-8-15(12)17/h4,6-7,11-12,15H,1-3,5,8-10H2
InChIKeyOAPRWZVFHKZHQN-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.68
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane 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

2-[2-(3-bromophenoxy)ethyl]-N-propylcycloheptan-1-amine
CID 63403474
3-[2-(3-bromophenoxy)ethyl]oxan-4-ol
CID 106471299
3-(2-chlorocyclopentyl)propoxybenzene
CID 63461824
1-bromo-3-[2-(cyclopentylmethoxy)ethoxy]benzene
CID 66321596
1-bromo-3-(4-chloro-3-cyclopentylbutoxy)benzene
CID 112570401
N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)cyclopentan-1-amine
CID 114179259
2-(3-bromophenoxy)-N-(cyclohexylmethyl)-N-methylethanamine
CID 63458650
3-[2-(3-bromophenoxy)ethyl]-1-methylazetidine
CID 84712644
2-[2-(3-bromophenoxy)ethyl]indene-1,3-dione
CID 71217262
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
1-bromo-3-[4-bromo-3-(bromomethyl)-3-cyclopentylbutoxy]benzene
CID 115927228
1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid
CID 64561789

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane (CID 63459314) is 1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane is ClC1CCCCCC1CCOc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane?
The InChIKey is OAPRWZVFHKZHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO/c16-13-6-4-7-14(11-13)18-10-9-12-5-2-1-3-8-15(12)17/h4,6-7,11-12,15H,1-3,5,8-10H2.
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane?
1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane has a molecular weight of 331.68 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-2-chlorocycloheptane is sourced from PubChem (CID 63459314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).