ethyl 3-amino-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate

C14H13F3N2O3 — CID 10829042

IUPACethyl 3-amino-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccc(OC(F)(F)F)cc2)cc1N
InChIInChI=1S/C14H13F3N2O3/c1-2-21-13(20)12-10(18)7-11(19-12)8-3-5-9(6-4-8)22-14(15,16)17/h3-7,19H,2,18H2,1H3
InChIKeyUJHRPSXWFIAXCA-UHFFFAOYSA-N
MW314.26 g/mol
LogP3.34
Rot. Bonds4

About ethyl 3-amino-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate

ethyl 3-amino-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate (PubChem CID 10829042) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is ethyl 3-amino-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate
PubChem CID10829042
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Nameethyl 3-amino-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccc(OC(F)(F)F)cc2)cc1N
InChIInChI=1S/C14H13F3N2O3/c1-2-21-13(20)12-10(18)7-11(19-12)8-3-5-9(6-4-8)22-14(15,16)17/h3-7,19H,2,18H2,1H3
InChIKeyUJHRPSXWFIAXCA-UHFFFAOYSA-N
XLogP3.34
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-amino-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate (CID 10829042) is ethyl 3-amino-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-amino-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(-c2ccc(OC(F)(F)F)cc2)cc1N.
What is the InChIKey of ethyl 3-amino-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate?
The InChIKey is UJHRPSXWFIAXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-2-21-13(20)12-10(18)7-11(19-12)8-3-5-9(6-4-8)22-14(15,16)17/h3-7,19H,2,18H2,1H3.
What are the key properties of ethyl 3-amino-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate?
ethyl 3-amino-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate has a molecular weight of 314.26 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10829042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).