ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate

C12H16F3NO3 — CID 105422096

IUPACethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1CCCOCC(F)(F)F
InChIInChI=1S/C12H16F3NO3/c1-2-19-11(17)10-5-3-6-16(10)7-4-8-18-9-12(13,14)15/h3,5-6H,2,4,7-9H2,1H3
InChIKeyYHHXAOAPMLCIBJ-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.63
Rot. Bonds7

About ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate

ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate (PubChem CID 105422096) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate
PubChem CID105422096
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Nameethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1CCCOCC(F)(F)F
InChIInChI=1S/C12H16F3NO3/c1-2-19-11(17)10-5-3-6-16(10)7-4-8-18-9-12(13,14)15/h3,5-6H,2,4,7-9H2,1H3
InChIKeyYHHXAOAPMLCIBJ-UHFFFAOYSA-N
XLogP2.63
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate (CID 105422096) is ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1CCCOCC(F)(F)F.
What is the InChIKey of ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate?
The InChIKey is YHHXAOAPMLCIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-2-19-11(17)10-5-3-6-16(10)7-4-8-18-9-12(13,14)15/h3,5-6H,2,4,7-9H2,1H3.
What are the key properties of ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate?
ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate has a molecular weight of 279.26 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrole-2-carboxylate is sourced from PubChem (CID 105422096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).