3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid

C9H10F3NO3 — CID 66955474

IUPAC3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid
SMILESCC(C)Cc1noc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H10F3NO3/c1-4(2)3-5-6(9(10,11)12)7(8(14)15)16-13-5/h4H,3H2,1-2H3,(H,14,15)
InChIKeyUKEPCDLCJYDRID-UHFFFAOYSA-N
MW237.18 g/mol
LogP2.59
Rot. Bonds3

About 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid

3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 66955474) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid
PubChem CID66955474
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Name3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid
SMILESCC(C)Cc1noc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H10F3NO3/c1-4(2)3-5-6(9(10,11)12)7(8(14)15)16-13-5/h4H,3H2,1-2H3,(H,14,15)
InChIKeyUKEPCDLCJYDRID-UHFFFAOYSA-N
XLogP2.59
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid (CID 66955474) is 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid is CC(C)Cc1noc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is UKEPCDLCJYDRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3/c1-4(2)3-5-6(9(10,11)12)7(8(14)15)16-13-5/h4H,3H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid?
3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 237.18 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-4-(trifluoromethyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 66955474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).