ethyl 1-(hydroxymethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate

C9H10F3NO3 — CID 23149157

IUPACethyl 1-(hydroxymethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(CO)cc1C(F)(F)F
InChIInChI=1S/C9H10F3NO3/c1-2-16-8(15)6-3-13(5-14)4-7(6)9(10,11)12/h3-4,14H,2,5H2,1H3
InChIKeyOXWSUBABDHMMQR-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.63
Rot. Bonds3

About ethyl 1-(hydroxymethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate

ethyl 1-(hydroxymethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 23149157) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is ethyl 1-(hydroxymethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(hydroxymethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID23149157
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Nameethyl 1-(hydroxymethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(CO)cc1C(F)(F)F
InChIInChI=1S/C9H10F3NO3/c1-2-16-8(15)6-3-13(5-14)4-7(6)9(10,11)12/h3-4,14H,2,5H2,1H3
InChIKeyOXWSUBABDHMMQR-UHFFFAOYSA-N
XLogP1.63
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(hydroxymethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(hydroxymethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 23149157) is ethyl 1-(hydroxymethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(hydroxymethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(hydroxymethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate is CCOC(=O)c1cn(CO)cc1C(F)(F)F.
What is the InChIKey of ethyl 1-(hydroxymethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is OXWSUBABDHMMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3/c1-2-16-8(15)6-3-13(5-14)4-7(6)9(10,11)12/h3-4,14H,2,5H2,1H3.
What are the key properties of ethyl 1-(hydroxymethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate?
ethyl 1-(hydroxymethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 237.18 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(hydroxymethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 23149157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).