5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid

C8H9F3N2O3 — CID 61397862

IUPAC5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESCN(Cc1cc(C(=O)O)no1)CC(F)(F)F
InChIInChI=1S/C8H9F3N2O3/c1-13(4-8(9,10)11)3-5-2-6(7(14)15)12-16-5/h2H,3-4H2,1H3,(H,14,15)
InChIKeyBRVNXBUBPVPBJH-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.37
Rot. Bonds4

About 5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid

5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397862) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397862
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Name5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESCN(Cc1cc(C(=O)O)no1)CC(F)(F)F
InChIInChI=1S/C8H9F3N2O3/c1-13(4-8(9,10)11)3-5-2-6(7(14)15)12-16-5/h2H,3-4H2,1H3,(H,14,15)
InChIKeyBRVNXBUBPVPBJH-UHFFFAOYSA-N
XLogP1.37
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid (CID 61397862) is 5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid is CN(Cc1cc(C(=O)O)no1)CC(F)(F)F.
What is the InChIKey of 5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is BRVNXBUBPVPBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c1-13(4-8(9,10)11)3-5-2-6(7(14)15)12-16-5/h2H,3-4H2,1H3,(H,14,15).
What are the key properties of 5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid?
5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 238.16 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).