4-[bromo-(2,5-dichlorophenyl)methyl]oxane

C12H13BrCl2O — CID 62905706

IUPAC4-[bromo-(2,5-dichlorophenyl)methyl]oxane
SMILESClc1ccc(Cl)c(C(Br)C2CCOCC2)c1
InChIInChI=1S/C12H13BrCl2O/c13-12(8-3-5-16-6-4-8)10-7-9(14)1-2-11(10)15/h1-2,7-8,12H,3-6H2
InChIKeyZQLAKXWUSQOTMC-UHFFFAOYSA-N
MW324.05 g/mol
LogP4.86
Rot. Bonds2

About 4-[bromo-(2,5-dichlorophenyl)methyl]oxane

4-[bromo-(2,5-dichlorophenyl)methyl]oxane (PubChem CID 62905706) has the molecular formula C12H13BrCl2O and a molecular weight of 324.05 g/mol. Its IUPAC name is 4-[bromo-(2,5-dichlorophenyl)methyl]oxane.

Molecular Properties

Compound Name4-[bromo-(2,5-dichlorophenyl)methyl]oxane
PubChem CID62905706
Molecular FormulaC12H13BrCl2O
Molecular Weight324.05 g/mol
Exact Mass321.95
IUPAC Name4-[bromo-(2,5-dichlorophenyl)methyl]oxane
SMILESClc1ccc(Cl)c(C(Br)C2CCOCC2)c1
InChIInChI=1S/C12H13BrCl2O/c13-12(8-3-5-16-6-4-8)10-7-9(14)1-2-11(10)15/h1-2,7-8,12H,3-6H2
InChIKeyZQLAKXWUSQOTMC-UHFFFAOYSA-N
XLogP4.86
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 ≤ 54.86
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-[chloro-(2,5-dichlorophenyl)methyl]oxolane
CID 61278920
(S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257309
(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247641
(R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine
CID 171251001
(R)-(2,4-dichlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171250540
[bromo-(2,4-dichlorophenyl)methyl]cyclooctane
CID 65021234
2-(1-bromo-2-cyclopropylethyl)-1,4-dichlorobenzene
CID 63444578
(S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257336
2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride
CID 171244368
N-[(2,5-dichlorophenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276511
(S)-(4-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131258219
(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 171244638

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(2,5-dichlorophenyl)methyl]oxane?
The IUPAC name of 4-[bromo-(2,5-dichlorophenyl)methyl]oxane (CID 62905706) is 4-[bromo-(2,5-dichlorophenyl)methyl]oxane.
What is the SMILES notation for 4-[bromo-(2,5-dichlorophenyl)methyl]oxane?
The canonical SMILES for 4-[bromo-(2,5-dichlorophenyl)methyl]oxane is Clc1ccc(Cl)c(C(Br)C2CCOCC2)c1.
What is the InChIKey of 4-[bromo-(2,5-dichlorophenyl)methyl]oxane?
The InChIKey is ZQLAKXWUSQOTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2O/c13-12(8-3-5-16-6-4-8)10-7-9(14)1-2-11(10)15/h1-2,7-8,12H,3-6H2.
What are the key properties of 4-[bromo-(2,5-dichlorophenyl)methyl]oxane?
4-[bromo-(2,5-dichlorophenyl)methyl]oxane has a molecular weight of 324.05 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(2,5-dichlorophenyl)methyl]oxane is sourced from PubChem (CID 62905706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).