1-(3-bromo-5-fluoro-2-methoxyphenyl)ethanone

C9H8BrFO2 — CID 83900099

IUPAC1-(3-bromo-5-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1c(Br)cc(F)cc1C(C)=O
InChIInChI=1S/C9H8BrFO2/c1-5(12)7-3-6(11)4-8(10)9(7)13-2/h3-4H,1-2H3
InChIKeyKHJZQLBRMQWDCU-UHFFFAOYSA-N
MW247.06 g/mol
LogP2.80
Rot. Bonds2

About 1-(3-bromo-5-fluoro-2-methoxyphenyl)ethanone

1-(3-bromo-5-fluoro-2-methoxyphenyl)ethanone (PubChem CID 83900099) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is 1-(3-bromo-5-fluoro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-5-fluoro-2-methoxyphenyl)ethanone
PubChem CID83900099
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Name1-(3-bromo-5-fluoro-2-methoxyphenyl)ethanone
SMILESCOc1c(Br)cc(F)cc1C(C)=O
InChIInChI=1S/C9H8BrFO2/c1-5(12)7-3-6(11)4-8(10)9(7)13-2/h3-4H,1-2H3
InChIKeyKHJZQLBRMQWDCU-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluoro-2-methoxyphenyl)ethanone?
The IUPAC name of 1-(3-bromo-5-fluoro-2-methoxyphenyl)ethanone (CID 83900099) is 1-(3-bromo-5-fluoro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-5-fluoro-2-methoxyphenyl)ethanone?
The canonical SMILES for 1-(3-bromo-5-fluoro-2-methoxyphenyl)ethanone is COc1c(Br)cc(F)cc1C(C)=O.
What is the InChIKey of 1-(3-bromo-5-fluoro-2-methoxyphenyl)ethanone?
The InChIKey is KHJZQLBRMQWDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2/c1-5(12)7-3-6(11)4-8(10)9(7)13-2/h3-4H,1-2H3.
What are the key properties of 1-(3-bromo-5-fluoro-2-methoxyphenyl)ethanone?
1-(3-bromo-5-fluoro-2-methoxyphenyl)ethanone has a molecular weight of 247.06 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluoro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 83900099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).