5-ethyl-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carboxylic acid

C12H8F3NO3 — CID 114058122

IUPAC5-ethyl-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carboxylic acid
SMILESCCc1onc(-c2cc(F)c(F)cc2F)c1C(=O)O
InChIInChI=1S/C12H8F3NO3/c1-2-9-10(12(17)18)11(16-19-9)5-3-7(14)8(15)4-6(5)13/h3-4H,2H2,1H3,(H,17,18)
InChIKeyIGZXXFRFBAFWJT-UHFFFAOYSA-N
MW271.19 g/mol
LogP3.02
Rot. Bonds3

About 5-ethyl-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carboxylic acid

5-ethyl-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 114058122) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is 5-ethyl-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID114058122
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Name5-ethyl-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carboxylic acid
SMILESCCc1onc(-c2cc(F)c(F)cc2F)c1C(=O)O
InChIInChI=1S/C12H8F3NO3/c1-2-9-10(12(17)18)11(16-19-9)5-3-7(14)8(15)4-6(5)13/h3-4H,2H2,1H3,(H,17,18)
InChIKeyIGZXXFRFBAFWJT-UHFFFAOYSA-N
XLogP3.02
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dimethylpyrazol-4-yl)-5-ethyl-1,2-oxazole-4-carboxylic acid
CID 83094155
5-(5-ethyl-2,4-difluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 117385140
3-(5-chloro-2-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
CID 114866743
5-ethyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid
CID 45156397
3-butoxy-5-ethyl-1,2-oxazole-4-carboxylic acid
CID 118642386
4,5-diethyl-1,2-oxazole-3-carboxylic acid
CID 105434054
5-ethyl-3-(pyridin-4-ylmethyl)-1,2-oxazole-4-carboxylic acid
CID 96599221
5-chloro-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carbaldehyde
CID 131867531
3-(furan-2-yl)-5-propyl-1,2-oxazole-4-carboxylic acid
CID 165454721
2-(5-ethyl-2,4-difluorophenyl)acetic acid
CID 117289054
5-propyl-3-pyridin-2-yl-1,2-oxazole-4-carboxylic acid
CID 165454720
3-(3-ethyl-1-methylpyrazol-4-yl)-5-methyl-1,2-oxazole-4-carboxylic acid
CID 112671315

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carboxylic acid (CID 114058122) is 5-ethyl-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carboxylic acid is CCc1onc(-c2cc(F)c(F)cc2F)c1C(=O)O.
What is the InChIKey of 5-ethyl-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is IGZXXFRFBAFWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c1-2-9-10(12(17)18)11(16-19-9)5-3-7(14)8(15)4-6(5)13/h3-4H,2H2,1H3,(H,17,18).
What are the key properties of 5-ethyl-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carboxylic acid?
5-ethyl-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 271.19 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(2,4,5-trifluorophenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 114058122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).