methyl 3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate

C13H12F3NO2 — CID 10659707

IUPACmethyl 3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1C=CC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H12F3NO2/c1-19-12(18)17-6-5-10(8-17)9-3-2-4-11(7-9)13(14,15)16/h2-7,10H,8H2,1H3
InChIKeyUWWGVVGSGGMBEO-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.38
Rot. Bonds1

About methyl 3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate

methyl 3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate (PubChem CID 10659707) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is methyl 3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate
PubChem CID10659707
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Namemethyl 3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate
SMILESCOC(=O)N1C=CC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C13H12F3NO2/c1-19-12(18)17-6-5-10(8-17)9-3-2-4-11(7-9)13(14,15)16/h2-7,10H,8H2,1H3
InChIKeyUWWGVVGSGGMBEO-UHFFFAOYSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-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 3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of methyl 3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate (CID 10659707) is methyl 3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for methyl 3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for methyl 3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate is COC(=O)N1C=CC(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of methyl 3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is UWWGVVGSGGMBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-19-12(18)17-6-5-10(8-17)9-3-2-4-11(7-9)13(14,15)16/h2-7,10H,8H2,1H3.
What are the key properties of methyl 3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate?
methyl 3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 271.24 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(trifluoromethyl)phenyl]-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 10659707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).