ethyl 1-(4-methylphenyl)-3-(trifluoromethyl)pyrrole-2-carboxylate

C15H14F3NO2 — CID 141185086

IUPACethyl 1-(4-methylphenyl)-3-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)ccn1-c1ccc(C)cc1
InChIInChI=1S/C15H14F3NO2/c1-3-21-14(20)13-12(15(16,17)18)8-9-19(13)11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3
InChIKeyOLYPFNYGDSLVPO-UHFFFAOYSA-N
MW297.28 g/mol
LogP3.98
Rot. Bonds3

About ethyl 1-(4-methylphenyl)-3-(trifluoromethyl)pyrrole-2-carboxylate

ethyl 1-(4-methylphenyl)-3-(trifluoromethyl)pyrrole-2-carboxylate (PubChem CID 141185086) has the molecular formula C15H14F3NO2 and a molecular weight of 297.28 g/mol. Its IUPAC name is ethyl 1-(4-methylphenyl)-3-(trifluoromethyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methylphenyl)-3-(trifluoromethyl)pyrrole-2-carboxylate
PubChem CID141185086
Molecular FormulaC15H14F3NO2
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Nameethyl 1-(4-methylphenyl)-3-(trifluoromethyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)ccn1-c1ccc(C)cc1
InChIInChI=1S/C15H14F3NO2/c1-3-21-14(20)13-12(15(16,17)18)8-9-19(13)11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3
InChIKeyOLYPFNYGDSLVPO-UHFFFAOYSA-N
XLogP3.98
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methylphenyl)-3-(trifluoromethyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-(4-methylphenyl)-3-(trifluoromethyl)pyrrole-2-carboxylate (CID 141185086) is ethyl 1-(4-methylphenyl)-3-(trifluoromethyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-methylphenyl)-3-(trifluoromethyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-(4-methylphenyl)-3-(trifluoromethyl)pyrrole-2-carboxylate is CCOC(=O)c1c(C(F)(F)F)ccn1-c1ccc(C)cc1.
What is the InChIKey of ethyl 1-(4-methylphenyl)-3-(trifluoromethyl)pyrrole-2-carboxylate?
The InChIKey is OLYPFNYGDSLVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2/c1-3-21-14(20)13-12(15(16,17)18)8-9-19(13)11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methylphenyl)-3-(trifluoromethyl)pyrrole-2-carboxylate?
ethyl 1-(4-methylphenyl)-3-(trifluoromethyl)pyrrole-2-carboxylate has a molecular weight of 297.28 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methylphenyl)-3-(trifluoromethyl)pyrrole-2-carboxylate is sourced from PubChem (CID 141185086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).