1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone

C11H12BrFO2 — CID 83904296

IUPAC1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone
SMILESCC(=O)c1cc(Br)cc(F)c1OC(C)C
InChIInChI=1S/C11H12BrFO2/c1-6(2)15-11-9(7(3)14)4-8(12)5-10(11)13/h4-6H,1-3H3
InChIKeySBUXTRCBAUBLTB-UHFFFAOYSA-N
MW275.12 g/mol
LogP3.58
Rot. Bonds3

About 1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone

1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone (PubChem CID 83904296) has the molecular formula C11H12BrFO2 and a molecular weight of 275.12 g/mol. Its IUPAC name is 1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone
PubChem CID83904296
Molecular FormulaC11H12BrFO2
Molecular Weight275.12 g/mol
Exact Mass274.00
IUPAC Name1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone
SMILESCC(=O)c1cc(Br)cc(F)c1OC(C)C
InChIInChI=1S/C11H12BrFO2/c1-6(2)15-11-9(7(3)14)4-8(12)5-10(11)13/h4-6H,1-3H3
InChIKeySBUXTRCBAUBLTB-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3,5-dibromo-2-(difluoromethoxy)phenyl]ethanone
CID 131291755
1-[5-bromo-3-fluoro-2-(2-hydroxyethoxy)phenyl]ethanone
CID 86788128
1-(2,4,6-trifluoro-3-propan-2-yloxyphenyl)ethanone
CID 164895831
2-(2-acetyl-4-bromo-6-fluorophenoxy)-N,N-diethylacetamide
CID 75520372
1-[5-bromo-2-(difluoromethoxy)-3-iodophenyl]ethanone
CID 131597785
methyl 2-(4-bromo-2,6-difluorophenoxy)propanoate
CID 175054822
methyl (2R)-2-(4-bromo-2,6-difluorophenoxy)propanoate
CID 131748200
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
1-[5-bromo-3-(difluoromethyl)-2-methoxyphenyl]ethanone
CID 131568665
1-[5-bromo-3-fluoro-2-(pyridin-2-ylmethoxy)phenyl]ethanone
CID 84600427
1-[2-(2-acetyl-4-bromo-6-fluorophenoxy)ethyl]pyrrolidin-2-one
CID 75520371
3-(2-acetyl-4-bromo-6-fluorophenoxy)piperidine-2,6-dione
CID 166405783

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone (CID 83904296) is 1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone is CC(=O)c1cc(Br)cc(F)c1OC(C)C.
What is the InChIKey of 1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone?
The InChIKey is SBUXTRCBAUBLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2/c1-6(2)15-11-9(7(3)14)4-8(12)5-10(11)13/h4-6H,1-3H3.
What are the key properties of 1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone?
1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone has a molecular weight of 275.12 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-fluoro-2-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 83904296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).