2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane

C13H15BrF2O3 — CID 90457640

IUPAC2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane
SMILESCOc1cc(Br)c(COC2CCCCO2)c(F)c1F
InChIInChI=1S/C13H15BrF2O3/c1-17-10-6-9(14)8(12(15)13(10)16)7-19-11-4-2-3-5-18-11/h6,11H,2-5,7H2,1H3
InChIKeyMYENIWICQLLURN-UHFFFAOYSA-N
MW337.16 g/mol
LogP3.78
Rot. Bonds4

About 2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane

2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane (PubChem CID 90457640) has the molecular formula C13H15BrF2O3 and a molecular weight of 337.16 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane.

Molecular Properties

Compound Name2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane
PubChem CID90457640
Molecular FormulaC13H15BrF2O3
Molecular Weight337.16 g/mol
Exact Mass336.02
IUPAC Name2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane
SMILESCOc1cc(Br)c(COC2CCCCO2)c(F)c1F
InChIInChI=1S/C13H15BrF2O3/c1-17-10-6-9(14)8(12(15)13(10)16)7-19-11-4-2-3-5-18-11/h6,11H,2-5,7H2,1H3
InChIKeyMYENIWICQLLURN-UHFFFAOYSA-N
XLogP3.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane?
The IUPAC name of 2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane (CID 90457640) is 2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane.
What is the SMILES notation for 2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane?
The canonical SMILES for 2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane is COc1cc(Br)c(COC2CCCCO2)c(F)c1F.
What is the InChIKey of 2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane?
The InChIKey is MYENIWICQLLURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2O3/c1-17-10-6-9(14)8(12(15)13(10)16)7-19-11-4-2-3-5-18-11/h6,11H,2-5,7H2,1H3.
What are the key properties of 2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane?
2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane has a molecular weight of 337.16 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,3-difluoro-4-methoxyphenyl)methoxy]oxane is sourced from PubChem (CID 90457640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).