ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate

C14H12F3NO2 — CID 11346607

IUPACethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C14H12F3NO2/c1-2-20-13(19)12-11(9-6-4-3-5-7-9)10(8-18-12)14(15,16)17/h3-8,18H,2H2,1H3
InChIKeyILCOYRWMUCGKMF-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.88
Rot. Bonds3

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

ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate (PubChem CID 11346607) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate
PubChem CID11346607
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Nameethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(C(F)(F)F)c1-c1ccccc1
InChIInChI=1S/C14H12F3NO2/c1-2-20-13(19)12-11(9-6-4-3-5-7-9)10(8-18-12)14(15,16)17/h3-8,18H,2H2,1H3
InChIKeyILCOYRWMUCGKMF-UHFFFAOYSA-N
XLogP3.88
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate (CID 11346607) is ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(C(F)(F)F)c1-c1ccccc1.
What is the InChIKey of ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is ILCOYRWMUCGKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2/c1-2-20-13(19)12-11(9-6-4-3-5-7-9)10(8-18-12)14(15,16)17/h3-8,18H,2H2,1H3.
What are the key properties of ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 283.25 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11346607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).