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

C9H10F3NO2 — CID 159032743

IUPACethyl 3-methyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(C)CN=C1C(F)(F)F
InChIInChI=1S/C9H10F3NO2/c1-3-15-8(14)6-5(2)4-13-7(6)9(10,11)12/h3-4H2,1-2H3
InChIKeyJVBSORNUUPUSHV-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.88
Rot. Bonds2

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

ethyl 3-methyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate (PubChem CID 159032743) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is ethyl 3-methyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
PubChem CID159032743
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Nameethyl 3-methyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate
SMILESCCOC(=O)C1=C(C)CN=C1C(F)(F)F
InChIInChI=1S/C9H10F3NO2/c1-3-15-8(14)6-5(2)4-13-7(6)9(10,11)12/h3-4H2,1-2H3
InChIKeyJVBSORNUUPUSHV-UHFFFAOYSA-N
XLogP1.88
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate?
The IUPAC name of ethyl 3-methyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate (CID 159032743) is ethyl 3-methyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate is CCOC(=O)C1=C(C)CN=C1C(F)(F)F.
What is the InChIKey of ethyl 3-methyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate?
The InChIKey is JVBSORNUUPUSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2/c1-3-15-8(14)6-5(2)4-13-7(6)9(10,11)12/h3-4H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate?
ethyl 3-methyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate has a molecular weight of 221.18 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-(trifluoromethyl)-2H-pyrrole-4-carboxylate is sourced from PubChem (CID 159032743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).