4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane

C13H15Br2FO2 — CID 103396456

IUPAC4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane
SMILESCOc1cc(F)c(Br)cc1C(Br)C1CCOCC1
InChIInChI=1S/C13H15Br2FO2/c1-17-12-7-11(16)10(14)6-9(12)13(15)8-2-4-18-5-3-8/h6-8,13H,2-5H2,1H3
InChIKeyZNEFWEQKMFUVHP-UHFFFAOYSA-N
MW382.07 g/mol
LogP4.46
Rot. Bonds3

About 4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane

4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane (PubChem CID 103396456) has the molecular formula C13H15Br2FO2 and a molecular weight of 382.07 g/mol. Its IUPAC name is 4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane.

Molecular Properties

Compound Name4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane
PubChem CID103396456
Molecular FormulaC13H15Br2FO2
Molecular Weight382.07 g/mol
Exact Mass379.94
IUPAC Name4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane
SMILESCOc1cc(F)c(Br)cc1C(Br)C1CCOCC1
InChIInChI=1S/C13H15Br2FO2/c1-17-12-7-11(16)10(14)6-9(12)13(15)8-2-4-18-5-3-8/h6-8,13H,2-5H2,1H3
InChIKeyZNEFWEQKMFUVHP-UHFFFAOYSA-N
XLogP4.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.07
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]oxane
CID 65433192
3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]bicyclo[3.1.0]hexane
CID 103396537
1-bromo-5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396390
4-[bromo-(2-bromo-4-methoxyphenyl)methyl]oxane
CID 62906753
1-bromo-5-[chloro(cyclopropyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396342
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-cyclopropylethanamine
CID 103394387
1-bromo-5-(1-bromo-2-ethylbutyl)-2-fluoro-4-methoxybenzene
CID 103396544
4-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]oxane
CID 62905177
3-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 103396536
1-(5-bromo-4-fluoro-2-methoxyphenyl)-2-(oxolan-2-yl)ethanol
CID 103396051
(5-bromo-4-fluoro-2-methoxyphenyl)-(2,4,6-trifluorophenyl)methanamine
CID 103394465
(5-bromo-4-fluoro-2-methoxyphenyl)-(2-methylcyclopentyl)methanamine
CID 107178298

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane?
The IUPAC name of 4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane (CID 103396456) is 4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane.
What is the SMILES notation for 4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane?
The canonical SMILES for 4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane is COc1cc(F)c(Br)cc1C(Br)C1CCOCC1.
What is the InChIKey of 4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane?
The InChIKey is ZNEFWEQKMFUVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2FO2/c1-17-12-7-11(16)10(14)6-9(12)13(15)8-2-4-18-5-3-8/h6-8,13H,2-5H2,1H3.
What are the key properties of 4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane?
4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane has a molecular weight of 382.07 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(5-bromo-4-fluoro-2-methoxyphenyl)methyl]oxane is sourced from PubChem (CID 103396456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).