tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate

C12H12BrFO3 — CID 66825468

IUPACtert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C12H12BrFO3/c1-12(2,3)17-11(16)10(15)8-6-7(13)4-5-9(8)14/h4-6H,1-3H3
InChIKeyIQZHPWAKDJOFPE-UHFFFAOYSA-N
MW303.13 g/mol
LogP3.11
Rot. Bonds2

About tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate

tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate (PubChem CID 66825468) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate
PubChem CID66825468
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Nametert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate
SMILESCC(C)(C)OC(=O)C(=O)c1cc(Br)ccc1F
InChIInChI=1S/C12H12BrFO3/c1-12(2,3)17-11(16)10(15)8-6-7(13)4-5-9(8)14/h4-6H,1-3H3
InChIKeyIQZHPWAKDJOFPE-UHFFFAOYSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(5-bromo-2-chlorophenyl)-2-oxoacetate
CID 171825444
tert-butyl (2R)-2-[(5-bromo-2-fluorobenzoyl)amino]propanoate
CID 81003907
1-(5-bromo-2-fluorophenyl)-2-fluoro-2-methylpropan-1-one
CID 126982063
tert-butyl 2-[2-fluoro-5-(1-methylpyrazol-3-yl)oxyphenyl]-2-oxoacetate
CID 171826271
(5-bromo-2-fluorophenyl)-(4-tert-butylphenyl)methanone
CID 43337748
1-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 83643848
tert-butyl 5-bromo-2-sulfanylbenzoate
CID 174419688
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
4-amino-1-(5-bromo-2-fluorophenyl)-2,2-dimethylbutan-1-one
CID 116916389
tert-butyl N-[(5-bromo-2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]carbamate
CID 165397471
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate?
The IUPAC name of tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate (CID 66825468) is tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate?
The canonical SMILES for tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate is CC(C)(C)OC(=O)C(=O)c1cc(Br)ccc1F.
What is the InChIKey of tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate?
The InChIKey is IQZHPWAKDJOFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO3/c1-12(2,3)17-11(16)10(15)8-6-7(13)4-5-9(8)14/h4-6H,1-3H3.
What are the key properties of tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate?
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate has a molecular weight of 303.13 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate is sourced from PubChem (CID 66825468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).