[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate

C12H10F3IN2O4 — CID 26734941

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate
SMILESO=C(COC(=O)c1ccc(I)cc1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C12H10F3IN2O4/c13-12(14,15)6-17-11(21)18-9(19)5-22-10(20)7-1-3-8(16)4-2-7/h1-4H,5-6H2,(H2,17,18,19,21)
InChIKeyWNDIUNDYBIBWLO-UHFFFAOYSA-N
MW430.12 g/mol
LogP1.84
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate (PubChem CID 26734941) has the molecular formula C12H10F3IN2O4 and a molecular weight of 430.12 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate
PubChem CID26734941
Molecular FormulaC12H10F3IN2O4
Molecular Weight430.12 g/mol
Exact Mass429.96
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate
SMILESO=C(COC(=O)c1ccc(I)cc1)NC(=O)NCC(F)(F)F
InChIInChI=1S/C12H10F3IN2O4/c13-12(14,15)6-17-11(21)18-9(19)5-22-10(20)7-1-3-8(16)4-2-7/h1-4H,5-6H2,(H2,17,18,19,21)
InChIKeyWNDIUNDYBIBWLO-UHFFFAOYSA-N
XLogP1.84
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.12
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-(hydroxymethyl)benzoate
CID 8737123
[2-(carbamoylamino)-2-oxoethyl] 4-iodobenzoate
CID 2469650
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-hydroxybenzoate
CID 2624735
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-methyl-3-nitrobenzoate
CID 8887025
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-propan-2-yloxybenzoate
CID 46617845
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-propan-2-yloxybenzoate
CID 2448929
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 8952991
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8974531
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-acetamidobenzoate
CID 7949725
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 26829936
[2-(ethylcarbamoylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2627810
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-nitrobenzoate
CID 26726755

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate (CID 26734941) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate is O=C(COC(=O)c1ccc(I)cc1)NC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate?
The InChIKey is WNDIUNDYBIBWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3IN2O4/c13-12(14,15)6-17-11(21)18-9(19)5-22-10(20)7-1-3-8(16)4-2-7/h1-4H,5-6H2,(H2,17,18,19,21).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate has a molecular weight of 430.12 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate is sourced from PubChem (CID 26734941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).