ethyl 2-[4-bromo-2-(fluoromethyl)anilino]-2-oxoacetate

C11H11BrFNO3 — CID 118494452

IUPACethyl 2-[4-bromo-2-(fluoromethyl)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(Br)cc1CF
InChIInChI=1S/C11H11BrFNO3/c1-2-17-11(16)10(15)14-9-4-3-8(12)5-7(9)6-13/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyZVDIDIVLJLHCSM-UHFFFAOYSA-N
MW304.12 g/mol
LogP2.42
Rot. Bonds3

About ethyl 2-[4-bromo-2-(fluoromethyl)anilino]-2-oxoacetate

ethyl 2-[4-bromo-2-(fluoromethyl)anilino]-2-oxoacetate (PubChem CID 118494452) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.12 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-(fluoromethyl)anilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-(fluoromethyl)anilino]-2-oxoacetate
PubChem CID118494452
Molecular FormulaC11H11BrFNO3
Molecular Weight304.12 g/mol
Exact Mass302.99
IUPAC Nameethyl 2-[4-bromo-2-(fluoromethyl)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(Br)cc1CF
InChIInChI=1S/C11H11BrFNO3/c1-2-17-11(16)10(15)14-9-4-3-8(12)5-7(9)6-13/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyZVDIDIVLJLHCSM-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
CID 60893380
ethyl 2-[2-(5-bromo-2-methylphenyl)ethylamino]-2-oxoacetate
CID 115142069
(Z)-N-(4-bromo-2-ethylphenyl)-2-methylpent-2-enamide
CID 81003703
ethyl 2-(5-bromo-4-fluoro-2-methylanilino)-2-oxoacetate
CID 107593469
ethyl (2E)-2-[(4-bromo-2-ethylphenyl)hydrazinylidene]propanoate
CID 75480535
ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate
CID 115141965
3,4-bis[(2-ethoxy-2-oxoacetyl)amino]benzoic acid
CID 23451570
ethyl 2-(4-fluoro-2-methoxyanilino)-2-oxoacetate
CID 54967859
ethyl 2-(5-fluoro-2-hydroxyanilino)-2-oxoacetate
CID 12803552
ethyl 2-[2,4-dichloro-5-[(2-ethoxy-2-oxoacetyl)amino]anilino]-2-oxoacetate
CID 12897311
2-amino-N-(4-bromo-2-ethylphenyl)acetamide;hydrochloride
CID 119291314
ethyl 2-(4-bromo-2,6-dichloroanilino)-2-oxoacetate
CID 60893377

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-(fluoromethyl)anilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-bromo-2-(fluoromethyl)anilino]-2-oxoacetate (CID 118494452) is ethyl 2-[4-bromo-2-(fluoromethyl)anilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-bromo-2-(fluoromethyl)anilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-bromo-2-(fluoromethyl)anilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc(Br)cc1CF.
What is the InChIKey of ethyl 2-[4-bromo-2-(fluoromethyl)anilino]-2-oxoacetate?
The InChIKey is ZVDIDIVLJLHCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3/c1-2-17-11(16)10(15)14-9-4-3-8(12)5-7(9)6-13/h3-5H,2,6H2,1H3,(H,14,15).
What are the key properties of ethyl 2-[4-bromo-2-(fluoromethyl)anilino]-2-oxoacetate?
ethyl 2-[4-bromo-2-(fluoromethyl)anilino]-2-oxoacetate has a molecular weight of 304.12 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-2-(fluoromethyl)anilino]-2-oxoacetate is sourced from PubChem (CID 118494452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).