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

C10H12F3NO3 — CID 155480100

IUPAC4-ethyl-3-(4,4,4-trifluorobutyl)-1,2-oxazole-5-carboxylic acid
SMILESCCc1c(CCCC(F)(F)F)noc1C(=O)O
InChIInChI=1S/C10H12F3NO3/c1-2-6-7(4-3-5-10(11,12)13)14-17-8(6)9(15)16/h2-5H2,1H3,(H,15,16)
InChIKeyMIKPHUOQSOTSKH-UHFFFAOYSA-N
MW251.20 g/mol
LogP2.82
Rot. Bonds5

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

4-ethyl-3-(4,4,4-trifluorobutyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 155480100) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is 4-ethyl-3-(4,4,4-trifluorobutyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-3-(4,4,4-trifluorobutyl)-1,2-oxazole-5-carboxylic acid
PubChem CID155480100
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name4-ethyl-3-(4,4,4-trifluorobutyl)-1,2-oxazole-5-carboxylic acid
SMILESCCc1c(CCCC(F)(F)F)noc1C(=O)O
InChIInChI=1S/C10H12F3NO3/c1-2-6-7(4-3-5-10(11,12)13)14-17-8(6)9(15)16/h2-5H2,1H3,(H,15,16)
InChIKeyMIKPHUOQSOTSKH-UHFFFAOYSA-N
XLogP2.82
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(4,4,4-trifluorobutyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-3-(4,4,4-trifluorobutyl)-1,2-oxazole-5-carboxylic acid (CID 155480100) is 4-ethyl-3-(4,4,4-trifluorobutyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-3-(4,4,4-trifluorobutyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-3-(4,4,4-trifluorobutyl)-1,2-oxazole-5-carboxylic acid is CCc1c(CCCC(F)(F)F)noc1C(=O)O.
What is the InChIKey of 4-ethyl-3-(4,4,4-trifluorobutyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is MIKPHUOQSOTSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-2-6-7(4-3-5-10(11,12)13)14-17-8(6)9(15)16/h2-5H2,1H3,(H,15,16).
What are the key properties of 4-ethyl-3-(4,4,4-trifluorobutyl)-1,2-oxazole-5-carboxylic acid?
4-ethyl-3-(4,4,4-trifluorobutyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 251.20 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(4,4,4-trifluorobutyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 155480100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).