dimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate

C12H11F6NO4 — CID 3573953

IUPACdimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(CC(F)(F)F)c1CC(F)(F)F
InChIInChI=1S/C12H11F6NO4/c1-22-9(20)7-5(3-11(13,14)15)6(4-12(16,17)18)8(19-7)10(21)23-2/h19H,3-4H2,1-2H3
InChIKeyIBADBUJZSCSEPJ-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.80
Rot. Bonds4

About dimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate

dimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate (PubChem CID 3573953) has the molecular formula C12H11F6NO4 and a molecular weight of 347.21 g/mol. Its IUPAC name is dimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate
PubChem CID3573953
Molecular FormulaC12H11F6NO4
Molecular Weight347.21 g/mol
Exact Mass347.06
IUPAC Namedimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1[nH]c(C(=O)OC)c(CC(F)(F)F)c1CC(F)(F)F
InChIInChI=1S/C12H11F6NO4/c1-22-9(20)7-5(3-11(13,14)15)6(4-12(16,17)18)8(19-7)10(21)23-2/h19H,3-4H2,1-2H3
InChIKeyIBADBUJZSCSEPJ-UHFFFAOYSA-N
XLogP2.80
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze dimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate 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 dimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate (CID 3573953) is dimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate is COC(=O)c1[nH]c(C(=O)OC)c(CC(F)(F)F)c1CC(F)(F)F.
What is the InChIKey of dimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate?
The InChIKey is IBADBUJZSCSEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F6NO4/c1-22-9(20)7-5(3-11(13,14)15)6(4-12(16,17)18)8(19-7)10(21)23-2/h19H,3-4H2,1-2H3.
What are the key properties of dimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate?
dimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate has a molecular weight of 347.21 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4-bis(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 3573953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).