ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate

C17H16F3NO3 — CID 3427193

IUPACethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(C(=O)C(F)(F)F)c2C)cc1
InChIInChI=1S/C17H16F3NO3/c1-4-24-16(23)12-5-7-13(8-6-12)21-10(2)9-14(11(21)3)15(22)17(18,19)20/h5-9H,4H2,1-3H3
InChIKeyBTFQHHGENWERER-UHFFFAOYSA-N
MW339.31 g/mol
LogP4.02
Rot. Bonds4

About ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate

ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate (PubChem CID 3427193) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate
PubChem CID3427193
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Nameethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)cc(C(=O)C(F)(F)F)c2C)cc1
InChIInChI=1S/C17H16F3NO3/c1-4-24-16(23)12-5-7-13(8-6-12)21-10(2)9-14(11(21)3)15(22)17(18,19)20/h5-9H,4H2,1-3H3
InChIKeyBTFQHHGENWERER-UHFFFAOYSA-N
XLogP4.02
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654818
ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate
CID 20888090
diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate
CID 16647708
ethyl 4-[3-(2,2-dicyanoethenyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 775554
ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 658482
ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 166973035
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2452741
(E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium
CID 135754970
[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 7866659
ethyl 3-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 1109672
ethyl 2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoacetate
CID 70984214
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanone
CID 100594421

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate (CID 3427193) is ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(-n2c(C)cc(C(=O)C(F)(F)F)c2C)cc1.
What is the InChIKey of ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate?
The InChIKey is BTFQHHGENWERER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c1-4-24-16(23)12-5-7-13(8-6-12)21-10(2)9-14(11(21)3)15(22)17(18,19)20/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate?
ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate has a molecular weight of 339.31 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate is sourced from PubChem (CID 3427193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).