ethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate

C10H12F3NO2 — CID 160617457

IUPACethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(CC)CN=C1C(F)(F)F
InChIInChI=1S/C10H12F3NO2/c1-3-6-5-14-8(10(11,12)13)7(6)9(15)16-4-2/h3-5H2,1-2H3
InChIKeyRGGVKEIUAVKIKL-UHFFFAOYSA-N
MW235.20 g/mol
LogP2.27
Rot. Bonds3

About ethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate

ethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate (PubChem CID 160617457) has the molecular formula C10H12F3NO2 and a molecular weight of 235.20 g/mol. Its IUPAC name is ethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
PubChem CID160617457
Molecular FormulaC10H12F3NO2
Molecular Weight235.20 g/mol
Exact Mass235.08
IUPAC Nameethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(CC)CN=C1C(F)(F)F
InChIInChI=1S/C10H12F3NO2/c1-3-6-5-14-8(10(11,12)13)7(6)9(15)16-4-2/h3-5H2,1-2H3
InChIKeyRGGVKEIUAVKIKL-UHFFFAOYSA-N
XLogP2.27
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate (CID 160617457) is ethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate is CCOC(=O)C1=C(CC)CN=C1C(F)(F)F.
What is the InChIKey of ethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate?
The InChIKey is RGGVKEIUAVKIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2/c1-3-6-5-14-8(10(11,12)13)7(6)9(15)16-4-2/h3-5H2,1-2H3.
What are the key properties of ethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate?
ethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate has a molecular weight of 235.20 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 160617457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).