ethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate

C15H17F3N2O3 — CID 163398294

IUPACethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CC(CN)=NO1
InChIInChI=1S/C15H17F3N2O3/c1-2-22-13(21)14(8-12(9-19)20-23-14)7-10-4-3-5-11(6-10)15(16,17)18/h3-6H,2,7-9,19H2,1H3
InChIKeyQYKXGKTXIDWRSV-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.28
Rot. Bonds5

About ethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate

ethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate (PubChem CID 163398294) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is ethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate
PubChem CID163398294
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Nameethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CC(CN)=NO1
InChIInChI=1S/C15H17F3N2O3/c1-2-22-13(21)14(8-12(9-19)20-23-14)7-10-4-3-5-11(6-10)15(16,17)18/h3-6H,2,7-9,19H2,1H3
InChIKeyQYKXGKTXIDWRSV-UHFFFAOYSA-N
XLogP2.28
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate (CID 163398294) is ethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(Cc2cccc(C(F)(F)F)c2)CC(CN)=NO1.
What is the InChIKey of ethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate?
The InChIKey is QYKXGKTXIDWRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c1-2-22-13(21)14(8-12(9-19)20-23-14)7-10-4-3-5-11(6-10)15(16,17)18/h3-6H,2,7-9,19H2,1H3.
What are the key properties of ethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate?
ethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate has a molecular weight of 330.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 163398294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).