methyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate

C12H9BrCl3FN2O4 — CID 164904271

IUPACmethyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate
SMILESCOC(=O)c1cc(C)c(Br)c(F)c1NC(=O)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H9BrCl3FN2O4/c1-4-3-5(9(20)23-2)8(7(17)6(4)13)18-11(22)19-10(21)12(14,15)16/h3H,1-2H3,(H2,18,19,21,22)
InChIKeyKCAYYLXCMIMQJJ-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.70
Rot. Bonds2

About methyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate

methyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate (PubChem CID 164904271) has the molecular formula C12H9BrCl3FN2O4 and a molecular weight of 450.48 g/mol. Its IUPAC name is methyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate
PubChem CID164904271
Molecular FormulaC12H9BrCl3FN2O4
Molecular Weight450.48 g/mol
Exact Mass447.88
IUPAC Namemethyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate
SMILESCOC(=O)c1cc(C)c(Br)c(F)c1NC(=O)NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H9BrCl3FN2O4/c1-4-3-5(9(20)23-2)8(7(17)6(4)13)18-11(22)19-10(21)12(14,15)16/h3H,1-2H3,(H2,18,19,21,22)
InChIKeyKCAYYLXCMIMQJJ-UHFFFAOYSA-N
XLogP3.70
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate?
The IUPAC name of methyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate (CID 164904271) is methyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate?
The canonical SMILES for methyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate is COC(=O)c1cc(C)c(Br)c(F)c1NC(=O)NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of methyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate?
The InChIKey is KCAYYLXCMIMQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrCl3FN2O4/c1-4-3-5(9(20)23-2)8(7(17)6(4)13)18-11(22)19-10(21)12(14,15)16/h3H,1-2H3,(H2,18,19,21,22).
What are the key properties of methyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate?
methyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate has a molecular weight of 450.48 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate is sourced from PubChem (CID 164904271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).