3-(trifluoromethyl)-1,2-oxazole;4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid

C9H4F6N2O4 — CID 162541465

IUPAC3-(trifluoromethyl)-1,2-oxazole;4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid
SMILESFC(F)(F)c1ccon1.O=C(O)c1nocc1C(F)(F)F
InChIInChI=1S/C5H2F3NO3.C4H2F3NO/c6-5(7,8)2-1-12-9-3(2)4(10)11;5-4(6,7)3-1-2-9-8-3/h1H,(H,10,11);1-2H
InChIKeyOSNQDLOWGRNCSD-UHFFFAOYSA-N
MW318.13 g/mol
LogP3.09
Rot. Bonds1

About 3-(trifluoromethyl)-1,2-oxazole;4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid

3-(trifluoromethyl)-1,2-oxazole;4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 162541465) has the molecular formula C9H4F6N2O4 and a molecular weight of 318.13 g/mol. Its IUPAC name is 3-(trifluoromethyl)-1,2-oxazole;4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)-1,2-oxazole;4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid
PubChem CID162541465
Molecular FormulaC9H4F6N2O4
Molecular Weight318.13 g/mol
Exact Mass318.01
IUPAC Name3-(trifluoromethyl)-1,2-oxazole;4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid
SMILESFC(F)(F)c1ccon1.O=C(O)c1nocc1C(F)(F)F
InChIInChI=1S/C5H2F3NO3.C4H2F3NO/c6-5(7,8)2-1-12-9-3(2)4(10)11;5-4(6,7)3-1-2-9-8-3/h1H,(H,10,11);1-2H
InChIKeyOSNQDLOWGRNCSD-UHFFFAOYSA-N
XLogP3.09
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.13
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-1,2-oxazole;4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 3-(trifluoromethyl)-1,2-oxazole;4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid (CID 162541465) is 3-(trifluoromethyl)-1,2-oxazole;4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethyl)-1,2-oxazole;4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 3-(trifluoromethyl)-1,2-oxazole;4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid is FC(F)(F)c1ccon1.O=C(O)c1nocc1C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)-1,2-oxazole;4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is OSNQDLOWGRNCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F3NO3.C4H2F3NO/c6-5(7,8)2-1-12-9-3(2)4(10)11;5-4(6,7)3-1-2-9-8-3/h1H,(H,10,11);1-2H.
What are the key properties of 3-(trifluoromethyl)-1,2-oxazole;4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid?
3-(trifluoromethyl)-1,2-oxazole;4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 318.13 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-1,2-oxazole;4-(trifluoromethyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 162541465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).