1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one

C12H14BrFO — CID 115785666

IUPAC1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrFO/c1-3-8(4-2)12(15)9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3
InChIKeySYKWHAKQALQXOH-UHFFFAOYSA-N
MW273.14 g/mol
LogP4.21
Rot. Bonds4

About 1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one

1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one (PubChem CID 115785666) has the molecular formula C12H14BrFO and a molecular weight of 273.14 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one
PubChem CID115785666
Molecular FormulaC12H14BrFO
Molecular Weight273.14 g/mol
Exact Mass272.02
IUPAC Name1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H14BrFO/c1-3-8(4-2)12(15)9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3
InChIKeySYKWHAKQALQXOH-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.14
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one
CID 115788058
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CID 81436582
1-(4-bromo-3-fluorophenyl)-3-methylbutan-1-one
CID 114962413
1-(4-bromo-3-fluorophenyl)-4-ethylsulfonylbutan-1-one
CID 114974614
1-(4-bromo-3-fluorophenyl)-2,2-dimethylpropan-1-one
CID 24724073
4-bromo-3-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzamide
CID 112692087
1-(5-bromothiophen-3-yl)-2-ethylbutan-1-one
CID 105117350
4-bromo-3-fluoro-N-[(2S)-2-hydroxypropyl]benzamide
CID 83030765
ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614
ethyl 2-(4-bromo-3-fluorophenyl)prop-2-enoate
CID 141270822
1-(3-fluoro-4-methylphenyl)-2-propylpentan-1-one
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4-bromo-3-fluoro-N-(2-oxopropyl)benzamide
CID 64996616

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one (CID 115785666) is 1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one is CCC(CC)C(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one?
The InChIKey is SYKWHAKQALQXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO/c1-3-8(4-2)12(15)9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one?
1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one has a molecular weight of 273.14 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-2-ethylbutan-1-one is sourced from PubChem (CID 115785666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).