methyl 4-bromo-3-fluoro-5-iodo-2-(trichloromethylcarbamoylamino)benzoate

C10H6BrCl3FIN2O3 — CID 166162617

IUPACmethyl 4-bromo-3-fluoro-5-iodo-2-(trichloromethylcarbamoylamino)benzoate
SMILESCOC(=O)c1cc(I)c(Br)c(F)c1NC(=O)NC(Cl)(Cl)Cl
InChIInChI=1S/C10H6BrCl3FIN2O3/c1-21-8(19)3-2-4(16)5(11)6(15)7(3)17-9(20)18-10(12,13)14/h2H,1H3,(H2,17,18,20)
InChIKeyVFJFHBFSOMXLHM-UHFFFAOYSA-N
MW534.33 g/mol
LogP4.43
Rot. Bonds2

About methyl 4-bromo-3-fluoro-5-iodo-2-(trichloromethylcarbamoylamino)benzoate

methyl 4-bromo-3-fluoro-5-iodo-2-(trichloromethylcarbamoylamino)benzoate (PubChem CID 166162617) has the molecular formula C10H6BrCl3FIN2O3 and a molecular weight of 534.33 g/mol. Its IUPAC name is methyl 4-bromo-3-fluoro-5-iodo-2-(trichloromethylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3-fluoro-5-iodo-2-(trichloromethylcarbamoylamino)benzoate
PubChem CID166162617
Molecular FormulaC10H6BrCl3FIN2O3
Molecular Weight534.33 g/mol
Exact Mass531.77
IUPAC Namemethyl 4-bromo-3-fluoro-5-iodo-2-(trichloromethylcarbamoylamino)benzoate
SMILESCOC(=O)c1cc(I)c(Br)c(F)c1NC(=O)NC(Cl)(Cl)Cl
InChIInChI=1S/C10H6BrCl3FIN2O3/c1-21-8(19)3-2-4(16)5(11)6(15)7(3)17-9(20)18-10(12,13)14/h2H,1H3,(H2,17,18,20)
InChIKeyVFJFHBFSOMXLHM-UHFFFAOYSA-N
XLogP4.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.33
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

methyl 4-bromo-3-fluoro-5-methyl-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate
CID 164904271
methyl 4-bromo-3-chloro-5-iodo-2-[(2,2,2-trichloroacetyl)carbamoylamino]benzoate
CID 164904607
methyl 2-acetamido-4-bromo-3-fluoro-5-(trifluoromethyl)benzoate
CID 164568816
methyl 2-amino-4-bromo-3-chloro-5-iodobenzoate
CID 164903786
ethane;methyl 4-bromo-3-fluoro-5-methyl-2-(methylamino)benzoate
CID 164904310
methyl 2-bromo-4-chloro-5-iodobenzoate
CID 50998206
methyl 4-bromo-5-fluoro-2-iodobenzoate
CID 130516007
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
methyl 4,5-diiodo-2-methoxybenzoate
CID 130877100
methyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate
CID 170981067
1-(2,6-difluoro-3,5-dimethoxyphenyl)-3-methylurea
CID 175200218
methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate
CID 67352846

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-fluoro-5-iodo-2-(trichloromethylcarbamoylamino)benzoate?
The IUPAC name of methyl 4-bromo-3-fluoro-5-iodo-2-(trichloromethylcarbamoylamino)benzoate (CID 166162617) is methyl 4-bromo-3-fluoro-5-iodo-2-(trichloromethylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 4-bromo-3-fluoro-5-iodo-2-(trichloromethylcarbamoylamino)benzoate?
The canonical SMILES for methyl 4-bromo-3-fluoro-5-iodo-2-(trichloromethylcarbamoylamino)benzoate is COC(=O)c1cc(I)c(Br)c(F)c1NC(=O)NC(Cl)(Cl)Cl.
What is the InChIKey of methyl 4-bromo-3-fluoro-5-iodo-2-(trichloromethylcarbamoylamino)benzoate?
The InChIKey is VFJFHBFSOMXLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrCl3FIN2O3/c1-21-8(19)3-2-4(16)5(11)6(15)7(3)17-9(20)18-10(12,13)14/h2H,1H3,(H2,17,18,20).
What are the key properties of methyl 4-bromo-3-fluoro-5-iodo-2-(trichloromethylcarbamoylamino)benzoate?
methyl 4-bromo-3-fluoro-5-iodo-2-(trichloromethylcarbamoylamino)benzoate has a molecular weight of 534.33 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-fluoro-5-iodo-2-(trichloromethylcarbamoylamino)benzoate is sourced from PubChem (CID 166162617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).