4-[(2-bromo-3-fluorophenyl)methoxy]-2,6-dimethyloxane

C14H18BrFO2 — CID 113369277

IUPAC4-[(2-bromo-3-fluorophenyl)methoxy]-2,6-dimethyloxane
SMILESCC1CC(OCc2cccc(F)c2Br)CC(C)O1
InChIInChI=1S/C14H18BrFO2/c1-9-6-12(7-10(2)18-9)17-8-11-4-3-5-13(16)14(11)15/h3-5,9-10,12H,6-8H2,1-2H3
InChIKeyCUEJUZGKUNDJJL-UHFFFAOYSA-N
MW317.20 g/mol
LogP4.06
Rot. Bonds3

About 4-[(2-bromo-3-fluorophenyl)methoxy]-2,6-dimethyloxane

4-[(2-bromo-3-fluorophenyl)methoxy]-2,6-dimethyloxane (PubChem CID 113369277) has the molecular formula C14H18BrFO2 and a molecular weight of 317.20 g/mol. Its IUPAC name is 4-[(2-bromo-3-fluorophenyl)methoxy]-2,6-dimethyloxane.

Molecular Properties

Compound Name4-[(2-bromo-3-fluorophenyl)methoxy]-2,6-dimethyloxane
PubChem CID113369277
Molecular FormulaC14H18BrFO2
Molecular Weight317.20 g/mol
Exact Mass316.05
IUPAC Name4-[(2-bromo-3-fluorophenyl)methoxy]-2,6-dimethyloxane
SMILESCC1CC(OCc2cccc(F)c2Br)CC(C)O1
InChIInChI=1S/C14H18BrFO2/c1-9-6-12(7-10(2)18-9)17-8-11-4-3-5-13(16)14(11)15/h3-5,9-10,12H,6-8H2,1-2H3
InChIKeyCUEJUZGKUNDJJL-UHFFFAOYSA-N
XLogP4.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-3-fluorophenyl)methoxy]-2,6-dimethyloxane?
The IUPAC name of 4-[(2-bromo-3-fluorophenyl)methoxy]-2,6-dimethyloxane (CID 113369277) is 4-[(2-bromo-3-fluorophenyl)methoxy]-2,6-dimethyloxane.
What is the SMILES notation for 4-[(2-bromo-3-fluorophenyl)methoxy]-2,6-dimethyloxane?
The canonical SMILES for 4-[(2-bromo-3-fluorophenyl)methoxy]-2,6-dimethyloxane is CC1CC(OCc2cccc(F)c2Br)CC(C)O1.
What is the InChIKey of 4-[(2-bromo-3-fluorophenyl)methoxy]-2,6-dimethyloxane?
The InChIKey is CUEJUZGKUNDJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFO2/c1-9-6-12(7-10(2)18-9)17-8-11-4-3-5-13(16)14(11)15/h3-5,9-10,12H,6-8H2,1-2H3.
What are the key properties of 4-[(2-bromo-3-fluorophenyl)methoxy]-2,6-dimethyloxane?
4-[(2-bromo-3-fluorophenyl)methoxy]-2,6-dimethyloxane has a molecular weight of 317.20 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-3-fluorophenyl)methoxy]-2,6-dimethyloxane is sourced from PubChem (CID 113369277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).