methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate

C10H7BrF3NO3 — CID 112617350

IUPACmethyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C10H7BrF3NO3/c1-18-9(17)8(16)15-5-2-3-7(11)6(4-5)10(12,13)14/h2-4H,1H3,(H,15,16)
InChIKeyNZIBGZLLSUZMTM-UHFFFAOYSA-N
MW326.07 g/mol
LogP2.58
Rot. Bonds1

About methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate

methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate (PubChem CID 112617350) has the molecular formula C10H7BrF3NO3 and a molecular weight of 326.07 g/mol. Its IUPAC name is methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate
PubChem CID112617350
Molecular FormulaC10H7BrF3NO3
Molecular Weight326.07 g/mol
Exact Mass324.96
IUPAC Namemethyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C10H7BrF3NO3/c1-18-9(17)8(16)15-5-2-3-7(11)6(4-5)10(12,13)14/h2-4H,1H3,(H,15,16)
InChIKeyNZIBGZLLSUZMTM-UHFFFAOYSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.07
LogP ≤ 52.58
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

methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112616812
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 42997959
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 79809856
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 81083146
N-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 13411359
cis-(1S,2R)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 8919754
4-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]benzamide
CID 2579701
methyl 2-(3-bromo-4-iodoanilino)-2-oxoacetate
CID 130499995
N-[4-bromo-3-(trifluoromethyl)phenyl]-2,4,6-trimethylbenzamide
CID 2421792
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide
CID 43077513
N-(2-amino-2-sulfanylideneethyl)-N'-[4-bromo-3-(trifluoromethyl)phenyl]oxamide
CID 64854956
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 1095073

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate (CID 112617350) is methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate is COC(=O)C(=O)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate?
The InChIKey is NZIBGZLLSUZMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF3NO3/c1-18-9(17)8(16)15-5-2-3-7(11)6(4-5)10(12,13)14/h2-4H,1H3,(H,15,16).
What are the key properties of methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate?
methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate has a molecular weight of 326.07 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate is sourced from PubChem (CID 112617350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).