5-methyl-2-(1,1,1-trifluoropropan-2-yl)-1,3-oxazole-4-carboxylic acid

C8H8F3NO3 — CID 83381975

IUPAC5-methyl-2-(1,1,1-trifluoropropan-2-yl)-1,3-oxazole-4-carboxylic acid
SMILESCc1oc(C(C)C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C8H8F3NO3/c1-3(8(9,10)11)6-12-5(7(13)14)4(2)15-6/h3H,1-2H3,(H,13,14)
InChIKeyYUEJBEUGYDWSDZ-UHFFFAOYSA-N
MW223.15 g/mol
LogP2.35
Rot. Bonds2

About 5-methyl-2-(1,1,1-trifluoropropan-2-yl)-1,3-oxazole-4-carboxylic acid

5-methyl-2-(1,1,1-trifluoropropan-2-yl)-1,3-oxazole-4-carboxylic acid (PubChem CID 83381975) has the molecular formula C8H8F3NO3 and a molecular weight of 223.15 g/mol. Its IUPAC name is 5-methyl-2-(1,1,1-trifluoropropan-2-yl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(1,1,1-trifluoropropan-2-yl)-1,3-oxazole-4-carboxylic acid
PubChem CID83381975
Molecular FormulaC8H8F3NO3
Molecular Weight223.15 g/mol
Exact Mass223.05
IUPAC Name5-methyl-2-(1,1,1-trifluoropropan-2-yl)-1,3-oxazole-4-carboxylic acid
SMILESCc1oc(C(C)C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C8H8F3NO3/c1-3(8(9,10)11)6-12-5(7(13)14)4(2)15-6/h3H,1-2H3,(H,13,14)
InChIKeyYUEJBEUGYDWSDZ-UHFFFAOYSA-N
XLogP2.35
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1,1,1-trifluoropropan-2-yl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-(1,1,1-trifluoropropan-2-yl)-1,3-oxazole-4-carboxylic acid (CID 83381975) is 5-methyl-2-(1,1,1-trifluoropropan-2-yl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(1,1,1-trifluoropropan-2-yl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-(1,1,1-trifluoropropan-2-yl)-1,3-oxazole-4-carboxylic acid is Cc1oc(C(C)C(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-(1,1,1-trifluoropropan-2-yl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is YUEJBEUGYDWSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3/c1-3(8(9,10)11)6-12-5(7(13)14)4(2)15-6/h3H,1-2H3,(H,13,14).
What are the key properties of 5-methyl-2-(1,1,1-trifluoropropan-2-yl)-1,3-oxazole-4-carboxylic acid?
5-methyl-2-(1,1,1-trifluoropropan-2-yl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 223.15 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1,1,1-trifluoropropan-2-yl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 83381975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).