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

C10H7F4NO3 — CID 112616812

IUPACmethyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H7F4NO3/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)
InChIKeyMBZYBYNUMCSNJZ-UHFFFAOYSA-N
MW265.16 g/mol
LogP1.96
Rot. Bonds1

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

methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate (PubChem CID 112616812) has the molecular formula C10H7F4NO3 and a molecular weight of 265.16 g/mol. Its IUPAC name is methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
PubChem CID112616812
Molecular FormulaC10H7F4NO3
Molecular Weight265.16 g/mol
Exact Mass265.04
IUPAC Namemethyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
SMILESCOC(=O)C(=O)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H7F4NO3/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)
InChIKeyMBZYBYNUMCSNJZ-UHFFFAOYSA-N
XLogP1.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.16
LogP ≤ 51.96
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-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112617350
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
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1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
CID 47456942
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
methyl 2-(4-chloro-3-fluoroanilino)-2-oxoacetate
CID 22934794
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
2-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylbenzamide
CID 60615705
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(4-hydroxy-2-methylbutyl)oxamide
CID 111491009
2,5-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide
CID 28560319
(2S)-2-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]butanamide
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[4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid
CID 88803293

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate?
The IUPAC name of methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate (CID 112616812) is methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate is COC(=O)C(=O)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate?
The InChIKey is MBZYBYNUMCSNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4NO3/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-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate?
methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate has a molecular weight of 265.16 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate is sourced from PubChem (CID 112616812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).