ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate

C16H14F3NO4 — CID 154495872

IUPACethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)OCO3)n(C)c1C(F)(F)F
InChIInChI=1S/C16H14F3NO4/c1-3-22-15(21)10-7-11(20(2)14(10)16(17,18)19)9-4-5-12-13(6-9)24-8-23-12/h4-7H,3,8H2,1-2H3
InChIKeyTXJJGWNNHTUBKV-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.62
Rot. Bonds3

About ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate

ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 154495872) has the molecular formula C16H14F3NO4 and a molecular weight of 341.29 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID154495872
Molecular FormulaC16H14F3NO4
Molecular Weight341.29 g/mol
Exact Mass341.09
IUPAC Nameethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)OCO3)n(C)c1C(F)(F)F
InChIInChI=1S/C16H14F3NO4/c1-3-22-15(21)10-7-11(20(2)14(10)16(17,18)19)9-4-5-12-13(6-9)24-8-23-12/h4-7H,3,8H2,1-2H3
InChIKeyTXJJGWNNHTUBKV-UHFFFAOYSA-N
XLogP3.62
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 7-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 50743685
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
ethyl 2-(1,3-benzodioxol-5-yloxy)-2,2-difluoroacetate
CID 66452196
ethyl 1,5-diphenyl-2-(trifluoromethyl)pyrrole-3-carboxylate
CID 134834275
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
ethyl 6-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxylate
CID 71285314
ethyl 6-(1,3-benzodioxol-5-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2473566
ethyl 5-amino-2-(1,3-benzodioxol-5-yl)-1,3-oxazole-4-carboxylate
CID 66010372
ethyl 2-(1,3-benzodioxol-5-yl)-4-hydroxy-5-oxopyrrole-3-carboxylate
CID 136823046
ethyl 5-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 59446803
ethyl 6-propyl-1,3-benzodioxole-5-carboxylate
CID 91664941
1-(1,3-benzodioxol-5-yl)-2-(trifluoromethyl)pyrrole-3-carboxamide
CID 150045111

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate (CID 154495872) is ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate is CCOC(=O)c1cc(-c2ccc3c(c2)OCO3)n(C)c1C(F)(F)F.
What is the InChIKey of ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is TXJJGWNNHTUBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4/c1-3-22-15(21)10-7-11(20(2)14(10)16(17,18)19)9-4-5-12-13(6-9)24-8-23-12/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate?
ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 341.29 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,3-benzodioxol-5-yl)-1-methyl-2-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 154495872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).