ethyl 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate

C9H11F3N2O2 — CID 141185099

IUPACethyl 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(CN)cc1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-2-16-8(15)7-6(9(10,11)12)3-5(4-13)14-7/h3,14H,2,4,13H2,1H3
InChIKeyLKZYNCNOVSWCAB-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.67
Rot. Bonds3

About ethyl 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate

ethyl 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate (PubChem CID 141185099) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
PubChem CID141185099
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Nameethyl 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(CN)cc1C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-2-16-8(15)7-6(9(10,11)12)3-5(4-13)14-7/h3,14H,2,4,13H2,1H3
InChIKeyLKZYNCNOVSWCAB-UHFFFAOYSA-N
XLogP1.67
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate (CID 141185099) is ethyl 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(CN)cc1C(F)(F)F.
What is the InChIKey of ethyl 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is LKZYNCNOVSWCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-2-16-8(15)7-6(9(10,11)12)3-5(4-13)14-7/h3,14H,2,4,13H2,1H3.
What are the key properties of ethyl 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
ethyl 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 236.19 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 141185099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).