ethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

C8H8F3NO2 — CID 14370786

IUPACethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]cc1C(F)(F)F
InChIInChI=1S/C8H8F3NO2/c1-2-14-7(13)5-3-12-4-6(5)8(9,10)11/h3-4,12H,2H2,1H3
InChIKeyOPRFQUCZHDBZHE-UHFFFAOYSA-N
MW207.15 g/mol
LogP2.21
Rot. Bonds2

About ethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

ethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (PubChem CID 14370786) has the molecular formula C8H8F3NO2 and a molecular weight of 207.15 g/mol. Its IUPAC name is ethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
PubChem CID14370786
Molecular FormulaC8H8F3NO2
Molecular Weight207.15 g/mol
Exact Mass207.05
IUPAC Nameethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]cc1C(F)(F)F
InChIInChI=1S/C8H8F3NO2/c1-2-14-7(13)5-3-12-4-6(5)8(9,10)11/h3-4,12H,2H2,1H3
InChIKeyOPRFQUCZHDBZHE-UHFFFAOYSA-N
XLogP2.21
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (CID 14370786) is ethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]cc1C(F)(F)F.
What is the InChIKey of ethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is OPRFQUCZHDBZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2/c1-2-14-7(13)5-3-12-4-6(5)8(9,10)11/h3-4,12H,2H2,1H3.
What are the key properties of ethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
ethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate has a molecular weight of 207.15 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 14370786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).