[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate

C13H10ClFN2O3 — CID 8544807

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1ccc[nH]1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C13H10ClFN2O3/c14-8-3-4-10(9(15)6-8)17-12(18)7-20-13(19)11-2-1-5-16-11/h1-6,16H,7H2,(H,17,18)
InChIKeyUNUFNWHEIVCZEJ-UHFFFAOYSA-N
MW296.69 g/mol
LogP2.60
Rot. Bonds4

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate (PubChem CID 8544807) has the molecular formula C13H10ClFN2O3 and a molecular weight of 296.69 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
PubChem CID8544807
Molecular FormulaC13H10ClFN2O3
Molecular Weight296.69 g/mol
Exact Mass296.04
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1ccc[nH]1)Nc1ccc(Cl)cc1F
InChIInChI=1S/C13H10ClFN2O3/c14-8-3-4-10(9(15)6-8)17-12(18)7-20-13(19)11-2-1-5-16-11/h1-6,16H,7H2,(H,17,18)
InChIKeyUNUFNWHEIVCZEJ-UHFFFAOYSA-N
XLogP2.60
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.69
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate
CID 2625811
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823562
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549433
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2592185
[2-(2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8543923
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349879
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782627
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563629
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582401
N-(4-chloro-2-fluorophenyl)-2-(2-fluorophenoxy)acetamide
CID 7961385
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 2353347
[2-(2-methylsulfonylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 9310726

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate (CID 8544807) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate is O=C(COC(=O)c1ccc[nH]1)Nc1ccc(Cl)cc1F.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is UNUFNWHEIVCZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3/c14-8-3-4-10(9(15)6-8)17-12(18)7-20-13(19)11-2-1-5-16-11/h1-6,16H,7H2,(H,17,18).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 296.69 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8544807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).