4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane

C12H13BrCl2O — CID 114826962

IUPAC4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane
SMILESCC1CC(C(Br)c2ccc(Cl)cc2Cl)CO1
InChIInChI=1S/C12H13BrCl2O/c1-7-4-8(6-16-7)12(13)10-3-2-9(14)5-11(10)15/h2-3,5,7-8,12H,4,6H2,1H3
InChIKeyLZCZHUAYJWEPQE-UHFFFAOYSA-N
MW324.05 g/mol
LogP4.85
Rot. Bonds2

About 4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane

4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane (PubChem CID 114826962) has the molecular formula C12H13BrCl2O and a molecular weight of 324.05 g/mol. Its IUPAC name is 4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane.

Molecular Properties

Compound Name4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane
PubChem CID114826962
Molecular FormulaC12H13BrCl2O
Molecular Weight324.05 g/mol
Exact Mass321.95
IUPAC Name4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane
SMILESCC1CC(C(Br)c2ccc(Cl)cc2Cl)CO1
InChIInChI=1S/C12H13BrCl2O/c1-7-4-8(6-16-7)12(13)10-3-2-9(14)5-11(10)15/h2-3,5,7-8,12H,4,6H2,1H3
InChIKeyLZCZHUAYJWEPQE-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.05
LogP ≤ 54.85
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

2-[bromo-(2,4-dichlorophenyl)methyl]-1,4-dioxane
CID 62805108
[bromo-(2,4-dichlorophenyl)methyl]cyclooctane
CID 65021234
4-[1-bromo-2-(4-chlorophenyl)ethyl]-2-methyloxolane
CID 114823010
4-[bromo-(2-bromo-4,5-dimethoxyphenyl)methyl]-2-methyloxolane
CID 114826925
6-[bromo-(5-methyloxolan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 114826909
[2-(2,5-dichlorophenyl)-1-(5-methyloxolan-3-yl)ethyl]hydrazine
CID 105309927
(4-chlorophenyl)-(5-methyloxolan-3-yl)methanol
CID 114826660
7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 114826996
1-(2-chloro-4-fluoro-5-methylphenyl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine
CID 114825347
4-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-2-methyloxolane
CID 114827053
(5-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methanol
CID 115820673
N-[1-(2,4-dichlorophenyl)propyl]-2-methyloxan-4-amine
CID 103907260

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane?
The IUPAC name of 4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane (CID 114826962) is 4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane.
What is the SMILES notation for 4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane?
The canonical SMILES for 4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane is CC1CC(C(Br)c2ccc(Cl)cc2Cl)CO1.
What is the InChIKey of 4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane?
The InChIKey is LZCZHUAYJWEPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2O/c1-7-4-8(6-16-7)12(13)10-3-2-9(14)5-11(10)15/h2-3,5,7-8,12H,4,6H2,1H3.
What are the key properties of 4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane?
4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane has a molecular weight of 324.05 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(2,4-dichlorophenyl)methyl]-2-methyloxolane is sourced from PubChem (CID 114826962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).