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

C7H8F3NO2 — CID 68686283

IUPACmethyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate
SMILESCOC(=O)C1C=C(C(F)(F)F)CN1
InChIInChI=1S/C7H8F3NO2/c1-13-6(12)5-2-4(3-11-5)7(8,9)10/h2,5,11H,3H2,1H3
InChIKeyZZYXYUNEJRSSMB-UHFFFAOYSA-N
MW195.14 g/mol
LogP0.62
Rot. Bonds1

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

methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate (PubChem CID 68686283) has the molecular formula C7H8F3NO2 and a molecular weight of 195.14 g/mol. Its IUPAC name is methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate
PubChem CID68686283
Molecular FormulaC7H8F3NO2
Molecular Weight195.14 g/mol
Exact Mass195.05
IUPAC Namemethyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate
SMILESCOC(=O)C1C=C(C(F)(F)F)CN1
InChIInChI=1S/C7H8F3NO2/c1-13-6(12)5-2-4(3-11-5)7(8,9)10/h2,5,11H,3H2,1H3
InChIKeyZZYXYUNEJRSSMB-UHFFFAOYSA-N
XLogP0.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate (CID 68686283) is methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate is COC(=O)C1C=C(C(F)(F)F)CN1.
What is the InChIKey of methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate?
The InChIKey is ZZYXYUNEJRSSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO2/c1-13-6(12)5-2-4(3-11-5)7(8,9)10/h2,5,11H,3H2,1H3.
What are the key properties of methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate?
methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate has a molecular weight of 195.14 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 68686283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).