3-[1-bromo-2-(3,4-dichlorophenyl)ethyl]oxolane

C12H13BrCl2O — CID 63045119

IUPAC3-[1-bromo-2-(3,4-dichlorophenyl)ethyl]oxolane
SMILESClc1ccc(CC(Br)C2CCOC2)cc1Cl
InChIInChI=1S/C12H13BrCl2O/c13-10(9-3-4-16-7-9)5-8-1-2-11(14)12(15)6-8/h1-2,6,9-10H,3-5,7H2
InChIKeyMCGSBDFSYOWHBY-UHFFFAOYSA-N
MW324.05 g/mol
LogP4.34
Rot. Bonds3

About 3-[1-bromo-2-(3,4-dichlorophenyl)ethyl]oxolane

3-[1-bromo-2-(3,4-dichlorophenyl)ethyl]oxolane (PubChem CID 63045119) has the molecular formula C12H13BrCl2O and a molecular weight of 324.05 g/mol. Its IUPAC name is 3-[1-bromo-2-(3,4-dichlorophenyl)ethyl]oxolane.

Molecular Properties

Compound Name3-[1-bromo-2-(3,4-dichlorophenyl)ethyl]oxolane
PubChem CID63045119
Molecular FormulaC12H13BrCl2O
Molecular Weight324.05 g/mol
Exact Mass321.95
IUPAC Name3-[1-bromo-2-(3,4-dichlorophenyl)ethyl]oxolane
SMILESClc1ccc(CC(Br)C2CCOC2)cc1Cl
InChIInChI=1S/C12H13BrCl2O/c13-10(9-3-4-16-7-9)5-8-1-2-11(14)12(15)6-8/h1-2,6,9-10H,3-5,7H2
InChIKeyMCGSBDFSYOWHBY-UHFFFAOYSA-N
XLogP4.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.05
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(1-bromo-2-phenylethyl)oxolane
CID 63018732
2-(3,4-dichlorophenyl)-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 63045973
3-[1-bromo-2-(4-chlorophenyl)ethyl]oxane
CID 63015468
3-[1-bromo-2-(4-methylphenyl)ethyl]oxane
CID 63015823
2-(3-chloro-4-fluorophenyl)-1-(oxolan-3-yl)ethanol
CID 103038984
(3,4-dichlorophenyl)-(oxolan-3-yl)methanamine
CID 61273204
1,2-dichloro-4-(2-chloro-2-cyclobutylethyl)benzene
CID 63529747
N-[(3,4-dichlorophenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276509
[1-chloro-2-(3,4-dichlorophenyl)ethyl]cycloheptane
CID 63531103
3-[2-(3-bromophenyl)-1-chloroethyl]oxolane
CID 63016850
3-(3-chlorophenyl)-2-(oxolan-3-yl)propanoic acid
CID 79419047
2-(4-bromophenyl)-1-(oxolan-3-yl)ethanamine
CID 61276449

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(3,4-dichlorophenyl)ethyl]oxolane?
The IUPAC name of 3-[1-bromo-2-(3,4-dichlorophenyl)ethyl]oxolane (CID 63045119) is 3-[1-bromo-2-(3,4-dichlorophenyl)ethyl]oxolane.
What is the SMILES notation for 3-[1-bromo-2-(3,4-dichlorophenyl)ethyl]oxolane?
The canonical SMILES for 3-[1-bromo-2-(3,4-dichlorophenyl)ethyl]oxolane is Clc1ccc(CC(Br)C2CCOC2)cc1Cl.
What is the InChIKey of 3-[1-bromo-2-(3,4-dichlorophenyl)ethyl]oxolane?
The InChIKey is MCGSBDFSYOWHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2O/c13-10(9-3-4-16-7-9)5-8-1-2-11(14)12(15)6-8/h1-2,6,9-10H,3-5,7H2.
What are the key properties of 3-[1-bromo-2-(3,4-dichlorophenyl)ethyl]oxolane?
3-[1-bromo-2-(3,4-dichlorophenyl)ethyl]oxolane has a molecular weight of 324.05 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(3,4-dichlorophenyl)ethyl]oxolane is sourced from PubChem (CID 63045119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).