ethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate

C10H12F3NO3 — CID 105421997

IUPACethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1CCOC(F)(F)F
InChIInChI=1S/C10H12F3NO3/c1-2-16-9(15)8-4-3-5-14(8)6-7-17-10(11,12)13/h3-5H,2,6-7H2,1H3
InChIKeyIPAMZDUHUMAJOQ-UHFFFAOYSA-N
MW251.20 g/mol
LogP2.20
Rot. Bonds5

About ethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate

ethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate (PubChem CID 105421997) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is ethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate
PubChem CID105421997
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Nameethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1CCOC(F)(F)F
InChIInChI=1S/C10H12F3NO3/c1-2-16-9(15)8-4-3-5-14(8)6-7-17-10(11,12)13/h3-5H,2,6-7H2,1H3
InChIKeyIPAMZDUHUMAJOQ-UHFFFAOYSA-N
XLogP2.20
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-(2-hydroxyethoxy)ethyl]pyrrole-2-carboxylate
CID 105422074
ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate
CID 105422096
ethyl 1-(2-phenoxyethyl)pyrrole-2-carboxylate
CID 105421875
5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid
CID 83793284
ethyl 1-[2-(diethylamino)ethyl]pyrrole-2-carboxylate
CID 105422054
ethyl 1-[3-(dimethylamino)propyl]pyrrole-2-carboxylate
CID 105422127
propyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
CID 114609419
ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate
CID 102604439
butyl 1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylate
CID 114609431
ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537103
ethyl 1-(cyclopentylmethyl)pyrrole-2-carboxylate
CID 105422013
ethyl 1-[(1-methyltriazol-4-yl)methyl]pyrrole-2-carboxylate
CID 107044007

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate (CID 105421997) is ethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1CCOC(F)(F)F.
What is the InChIKey of ethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate?
The InChIKey is IPAMZDUHUMAJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-2-16-9(15)8-4-3-5-14(8)6-7-17-10(11,12)13/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate?
ethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate has a molecular weight of 251.20 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(trifluoromethoxy)ethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 105421997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).