2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid

C9H7F6NO4 — CID 103213460

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(CCOCC(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C9H7F6NO4/c10-8(11,12)3-19-2-1-4-16-6(9(13,14)15)5(20-4)7(17)18/h1-3H2,(H,17,18)
InChIKeySODIUESEXPGIBF-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.51
Rot. Bonds5

About 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid

2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 103213460) has the molecular formula C9H7F6NO4 and a molecular weight of 307.15 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID103213460
Molecular FormulaC9H7F6NO4
Molecular Weight307.15 g/mol
Exact Mass307.03
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(CCOCC(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C9H7F6NO4/c10-8(11,12)3-19-2-1-4-16-6(9(13,14)15)5(20-4)7(17)18/h1-3H2,(H,17,18)
InChIKeySODIUESEXPGIBF-UHFFFAOYSA-N
XLogP2.51
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (CID 103213460) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is O=C(O)c1oc(CCOCC(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is SODIUESEXPGIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6NO4/c10-8(11,12)3-19-2-1-4-16-6(9(13,14)15)5(20-4)7(17)18/h1-3H2,(H,17,18).
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 307.15 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 103213460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).