1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid

C6H4F3NO5 — CID 162333064

IUPAC1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccon1
InChIInChI=1S/C4H3NO3.C2HF3O2/c6-4(7)3-1-2-8-5-3;3-2(4,5)1(6)7/h1-2H,(H,6,7);(H,6,7)
InChIKeyGNBOLLDSOOSZHY-UHFFFAOYSA-N
MW227.09 g/mol
LogP1.01
Rot. Bonds1

About 1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid

1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 162333064) has the molecular formula C6H4F3NO5 and a molecular weight of 227.09 g/mol. Its IUPAC name is 1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID162333064
Molecular FormulaC6H4F3NO5
Molecular Weight227.09 g/mol
Exact Mass227.00
IUPAC Name1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccon1
InChIInChI=1S/C4H3NO3.C2HF3O2/c6-4(7)3-1-2-8-5-3;3-2(4,5)1(6)7/h1-2H,(H,6,7);(H,6,7)
InChIKeyGNBOLLDSOOSZHY-UHFFFAOYSA-N
XLogP1.01
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.09
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Isoxazolecarboxylic acid
CID 11286453
Methyl 1,2-oxazole-3-carboxylate
CID 20434963
Ethyl 1,2-oxazole-3-carboxylate
CID 10034712
1,2-Oxazol-3-ylmethanol
CID 12905096
5-Iodo-1,2-oxazole-3-carboxylic acid
CID 130892566
Dioxymethylfurazan
CID 66718249
4-(Trifluoromethyl)isoxazole-3-carboxylic acid
CID 68721568
4-(Fluoromethyl)-1,2-oxazole-3-carboxylic acid
CID 70038557
3-Methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 135239438
1,2-Oxazole-3-carbonyl fluoride
CID 141275558
Trifluoromethyl 1,2-oxazole-3-carboxylate
CID 154461208
1,2-Oxazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 158761215

Frequently Asked Questions

What is the IUPAC name of 1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 162333064) is 1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccon1.
What is the InChIKey of 1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GNBOLLDSOOSZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO3.C2HF3O2/c6-4(7)3-1-2-8-5-3;3-2(4,5)1(6)7/h1-2H,(H,6,7);(H,6,7).
What are the key properties of 1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 227.09 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162333064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).