4-[(4-bromophenoxy)methyl]oxane

C12H15BrO2 — CID 53211271

IUPAC4-[(4-bromophenoxy)methyl]oxane
SMILESBrc1ccc(OCC2CCOCC2)cc1
InChIInChI=1S/C12H15BrO2/c13-11-1-3-12(4-2-11)15-9-10-5-7-14-8-6-10/h1-4,10H,5-9H2
InChIKeyCRGSWKUNFYCFDU-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.25
Rot. Bonds3

About 4-[(4-bromophenoxy)methyl]oxane

4-[(4-bromophenoxy)methyl]oxane (PubChem CID 53211271) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 4-[(4-bromophenoxy)methyl]oxane.

Molecular Properties

Compound Name4-[(4-bromophenoxy)methyl]oxane
PubChem CID53211271
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name4-[(4-bromophenoxy)methyl]oxane
SMILESBrc1ccc(OCC2CCOCC2)cc1
InChIInChI=1S/C12H15BrO2/c13-11-1-3-12(4-2-11)15-9-10-5-7-14-8-6-10/h1-4,10H,5-9H2
InChIKeyCRGSWKUNFYCFDU-UHFFFAOYSA-N
XLogP3.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenoxy)methyl]oxane?
The IUPAC name of 4-[(4-bromophenoxy)methyl]oxane (CID 53211271) is 4-[(4-bromophenoxy)methyl]oxane.
What is the SMILES notation for 4-[(4-bromophenoxy)methyl]oxane?
The canonical SMILES for 4-[(4-bromophenoxy)methyl]oxane is Brc1ccc(OCC2CCOCC2)cc1.
What is the InChIKey of 4-[(4-bromophenoxy)methyl]oxane?
The InChIKey is CRGSWKUNFYCFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c13-11-1-3-12(4-2-11)15-9-10-5-7-14-8-6-10/h1-4,10H,5-9H2.
What are the key properties of 4-[(4-bromophenoxy)methyl]oxane?
4-[(4-bromophenoxy)methyl]oxane has a molecular weight of 271.15 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenoxy)methyl]oxane is sourced from PubChem (CID 53211271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).