[4-fluoro-3-(trifluoromethyl)phenyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate

C14H10F4N2O3 — CID 99790025

IUPAC[4-fluoro-3-(trifluoromethyl)phenyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate
SMILESCn1cc(C(N)=O)cc1C(=O)Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F4N2O3/c1-20-6-7(12(19)21)4-11(20)13(22)23-8-2-3-10(15)9(5-8)14(16,17)18/h2-6H,1H3,(H2,19,21)
InChIKeyRELMCTRBGVCXGL-UHFFFAOYSA-N
MW330.24 g/mol
LogP2.50
Rot. Bonds3

About [4-fluoro-3-(trifluoromethyl)phenyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate

[4-fluoro-3-(trifluoromethyl)phenyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate (PubChem CID 99790025) has the molecular formula C14H10F4N2O3 and a molecular weight of 330.24 g/mol. Its IUPAC name is [4-fluoro-3-(trifluoromethyl)phenyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[4-fluoro-3-(trifluoromethyl)phenyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate
PubChem CID99790025
Molecular FormulaC14H10F4N2O3
Molecular Weight330.24 g/mol
Exact Mass330.06
IUPAC Name[4-fluoro-3-(trifluoromethyl)phenyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate
SMILESCn1cc(C(N)=O)cc1C(=O)Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F4N2O3/c1-20-6-7(12(19)21)4-11(20)13(22)23-8-2-3-10(15)9(5-8)14(16,17)18/h2-6H,1H3,(H2,19,21)
InChIKeyRELMCTRBGVCXGL-UHFFFAOYSA-N
XLogP2.50
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate (CID 99790025) is [4-fluoro-3-(trifluoromethyl)phenyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [4-fluoro-3-(trifluoromethyl)phenyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [4-fluoro-3-(trifluoromethyl)phenyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate is Cn1cc(C(N)=O)cc1C(=O)Oc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of [4-fluoro-3-(trifluoromethyl)phenyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate?
The InChIKey is RELMCTRBGVCXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N2O3/c1-20-6-7(12(19)21)4-11(20)13(22)23-8-2-3-10(15)9(5-8)14(16,17)18/h2-6H,1H3,(H2,19,21).
What are the key properties of [4-fluoro-3-(trifluoromethyl)phenyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate?
[4-fluoro-3-(trifluoromethyl)phenyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate has a molecular weight of 330.24 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(trifluoromethyl)phenyl] 4-carbamoyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 99790025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).