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

C8H9F3N2O2 — CID 141269481

IUPACethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(N)cc1C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-2-15-7(14)6-4(8(9,10)11)3-5(12)13-6/h3,13H,2,12H2,1H3
InChIKeyIYEOSLQWZMJPDX-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.79
Rot. Bonds2

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

ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate (PubChem CID 141269481) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
PubChem CID141269481
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Nameethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(N)cc1C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c1-2-15-7(14)6-4(8(9,10)11)3-5(12)13-6/h3,13H,2,12H2,1H3
InChIKeyIYEOSLQWZMJPDX-UHFFFAOYSA-N
XLogP1.79
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(difluoromethyl)-6-oxo-4-(trifluoromethyl)-1H-pyridine-2-carboxylate
CID 133102469
diethyl 4,6-bis(trifluoromethyl)-1H-indole-2,3-dicarboxylate
CID 19030639
ethyl 3-bromo-4-methyl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 86711863
ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 59807541
ethyl 3,5-difluoro-1H-pyrrole-2-carboxylate
CID 141419828
ethyl 6-amino-4-(trifluoromethyl)pyridine-3-carboxylate
CID 53404700
ethyl 3-phenyl-4-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 11346607
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 2-amino-3-methyl-6-(trifluoromethyl)benzoate
CID 79242596
ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate
CID 134614820
ethyl 5-iodo-2-(trifluoromethyl)benzoate
CID 129319225

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate (CID 141269481) is ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(N)cc1C(F)(F)F.
What is the InChIKey of ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is IYEOSLQWZMJPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-2-15-7(14)6-4(8(9,10)11)3-5(12)13-6/h3,13H,2,12H2,1H3.
What are the key properties of ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 222.17 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 141269481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).