3-(4-bromo-2-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-one

C13H14BrFO2 — CID 66367646

IUPAC3-(4-bromo-2-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-one
SMILESCCC1(C)C(=O)CC1Oc1ccc(Br)cc1F
InChIInChI=1S/C13H14BrFO2/c1-3-13(2)11(16)7-12(13)17-10-5-4-8(14)6-9(10)15/h4-6,12H,3,7H2,1-2H3
InChIKeyOGNLETHBFBZIBW-UHFFFAOYSA-N
MW301.15 g/mol
LogP3.72
Rot. Bonds3

About 3-(4-bromo-2-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-one

3-(4-bromo-2-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-one (PubChem CID 66367646) has the molecular formula C13H14BrFO2 and a molecular weight of 301.15 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-one
PubChem CID66367646
Molecular FormulaC13H14BrFO2
Molecular Weight301.15 g/mol
Exact Mass300.02
IUPAC Name3-(4-bromo-2-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-one
SMILESCCC1(C)C(=O)CC1Oc1ccc(Br)cc1F
InChIInChI=1S/C13H14BrFO2/c1-3-13(2)11(16)7-12(13)17-10-5-4-8(14)6-9(10)15/h4-6,12H,3,7H2,1-2H3
InChIKeyOGNLETHBFBZIBW-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-one?
The IUPAC name of 3-(4-bromo-2-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-one (CID 66367646) is 3-(4-bromo-2-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-one.
What is the SMILES notation for 3-(4-bromo-2-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-one?
The canonical SMILES for 3-(4-bromo-2-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-one is CCC1(C)C(=O)CC1Oc1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-one?
The InChIKey is OGNLETHBFBZIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO2/c1-3-13(2)11(16)7-12(13)17-10-5-4-8(14)6-9(10)15/h4-6,12H,3,7H2,1-2H3.
What are the key properties of 3-(4-bromo-2-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-one?
3-(4-bromo-2-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-one has a molecular weight of 301.15 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenoxy)-2-ethyl-2-methylcyclobutan-1-one is sourced from PubChem (CID 66367646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).