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

C9H11F3N2O3 — CID 55010916

IUPAC5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESCCN(Cc1cc(C(=O)O)no1)CC(F)(F)F
InChIInChI=1S/C9H11F3N2O3/c1-2-14(5-9(10,11)12)4-6-3-7(8(15)16)13-17-6/h3H,2,4-5H2,1H3,(H,15,16)
InChIKeyLYLYTIBBPDJHBA-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.76
Rot. Bonds5

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

5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 55010916) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID55010916
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Name5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
SMILESCCN(Cc1cc(C(=O)O)no1)CC(F)(F)F
InChIInChI=1S/C9H11F3N2O3/c1-2-14(5-9(10,11)12)4-6-3-7(8(15)16)13-17-6/h3H,2,4-5H2,1H3,(H,15,16)
InChIKeyLYLYTIBBPDJHBA-UHFFFAOYSA-N
XLogP1.76
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-((Dimethylamino)methyl)-1,2-oxazole-3-carboxylic acid hydrochloride
CID 71757866
5-(Difluoromethyl)-1,2-oxazole-3-carboxylic acid
CID 84651491
5-(((tert-Butoxycarbonyl)amino)methyl)isoxazole-3-carboxylic acid
CID 59332954
5-(Aminomethyl)-1,2-oxazole-3-carboxylic acid hydrochloride
CID 47002883
5-[(4-Methylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxylic acid hydrochloride
CID 75480761
5-((Piperidin-1-yl)methyl)-1,2-oxazole-3-carboxylic acid hydrochloride
CID 119031854
5-(Aminomethyl)-1,2-oxazole-3-carboxylic acid
CID 20098809
5-(Piperidin-1-ylmethyl)isoxazole-3-carboxylic acid
CID 7144513
5-((Dimethylamino)methyl)isoxazole-3-carboxylic acid
CID 20099154
5-((4-Methylpiperazin-1-yl)methyl)isoxazole-3-carboxylic acid
CID 23006304
5-(Aminomethyl)-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 24839854
5-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 55010676

Frequently Asked Questions

What is the IUPAC name of 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid (CID 55010916) is 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid is CCN(Cc1cc(C(=O)O)no1)CC(F)(F)F.
What is the InChIKey of 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is LYLYTIBBPDJHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-2-14(5-9(10,11)12)4-6-3-7(8(15)16)13-17-6/h3H,2,4-5H2,1H3,(H,15,16).
What are the key properties of 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid?
5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 252.19 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 55010916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).