methyl 4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate

C8H10F3NO2 — CID 142852256

IUPACmethyl 4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate
SMILESCOC(=O)C1C=C(CC(F)(F)F)CN1
InChIInChI=1S/C8H10F3NO2/c1-14-7(13)6-2-5(4-12-6)3-8(9,10)11/h2,6,12H,3-4H2,1H3
InChIKeyWRLHRJBOYDMYHA-UHFFFAOYSA-N
MW209.17 g/mol
LogP1.01
Rot. Bonds2

About methyl 4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate

methyl 4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate (PubChem CID 142852256) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is methyl 4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate
PubChem CID142852256
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Namemethyl 4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate
SMILESCOC(=O)C1C=C(CC(F)(F)F)CN1
InChIInChI=1S/C8H10F3NO2/c1-14-7(13)6-2-5(4-12-6)3-8(9,10)11/h2,6,12H,3-4H2,1H3
InChIKeyWRLHRJBOYDMYHA-UHFFFAOYSA-N
XLogP1.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate (CID 142852256) is methyl 4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate is COC(=O)C1C=C(CC(F)(F)F)CN1.
What is the InChIKey of methyl 4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate?
The InChIKey is WRLHRJBOYDMYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO2/c1-14-7(13)6-2-5(4-12-6)3-8(9,10)11/h2,6,12H,3-4H2,1H3.
What are the key properties of methyl 4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate?
methyl 4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate has a molecular weight of 209.17 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 142852256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).