methyl 2-(2-bromo-5-fluorobenzoyl)-3-methylbutanoate

C13H14BrFO3 — CID 107923904

IUPACmethyl 2-(2-bromo-5-fluorobenzoyl)-3-methylbutanoate
SMILESCOC(=O)C(C(=O)c1cc(F)ccc1Br)C(C)C
InChIInChI=1S/C13H14BrFO3/c1-7(2)11(13(17)18-3)12(16)9-6-8(15)4-5-10(9)14/h4-7,11H,1-3H3
InChIKeyXEALXMCJOZDLEZ-UHFFFAOYSA-N
MW317.15 g/mol
LogP3.22
Rot. Bonds4

About methyl 2-(2-bromo-5-fluorobenzoyl)-3-methylbutanoate

methyl 2-(2-bromo-5-fluorobenzoyl)-3-methylbutanoate (PubChem CID 107923904) has the molecular formula C13H14BrFO3 and a molecular weight of 317.15 g/mol. Its IUPAC name is methyl 2-(2-bromo-5-fluorobenzoyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-5-fluorobenzoyl)-3-methylbutanoate
PubChem CID107923904
Molecular FormulaC13H14BrFO3
Molecular Weight317.15 g/mol
Exact Mass316.01
IUPAC Namemethyl 2-(2-bromo-5-fluorobenzoyl)-3-methylbutanoate
SMILESCOC(=O)C(C(=O)c1cc(F)ccc1Br)C(C)C
InChIInChI=1S/C13H14BrFO3/c1-7(2)11(13(17)18-3)12(16)9-6-8(15)4-5-10(9)14/h4-7,11H,1-3H3
InChIKeyXEALXMCJOZDLEZ-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-bromo-5-fluorobenzoyl)hexanoate
CID 107923909
methyl (2S)-2-(2-bromo-5-fluorophenoxy)propanoate
CID 103338122
methyl 2-(2-bromo-5-fluorophenyl)-2-hydroxyacetate
CID 103946884
ethyl 2-(5-fluoro-2-methylbenzoyl)-3-methylbutanoate
CID 62388777
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987262
1-(2-bromo-5-fluorophenyl)ethanone
CID 22736080
methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
CID 61141421
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-5-fluorobenzoate
CID 8987106
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987330
(1-oxo-1-phenylpropan-2-yl) 2-bromo-5-fluorobenzoate
CID 55404957
N-(3-amino-2-methylpropyl)-2-bromo-5-fluorobenzamide
CID 119997831
2-bromo-5-fluoro-N-(2-methoxyethyl)benzamide
CID 24703783

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-5-fluorobenzoyl)-3-methylbutanoate?
The IUPAC name of methyl 2-(2-bromo-5-fluorobenzoyl)-3-methylbutanoate (CID 107923904) is methyl 2-(2-bromo-5-fluorobenzoyl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(2-bromo-5-fluorobenzoyl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(2-bromo-5-fluorobenzoyl)-3-methylbutanoate is COC(=O)C(C(=O)c1cc(F)ccc1Br)C(C)C.
What is the InChIKey of methyl 2-(2-bromo-5-fluorobenzoyl)-3-methylbutanoate?
The InChIKey is XEALXMCJOZDLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFO3/c1-7(2)11(13(17)18-3)12(16)9-6-8(15)4-5-10(9)14/h4-7,11H,1-3H3.
What are the key properties of methyl 2-(2-bromo-5-fluorobenzoyl)-3-methylbutanoate?
methyl 2-(2-bromo-5-fluorobenzoyl)-3-methylbutanoate has a molecular weight of 317.15 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-5-fluorobenzoyl)-3-methylbutanoate is sourced from PubChem (CID 107923904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).