5-(2,2,3,3-tetrafluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C8H8F4N2O4 — CID 114169822

IUPAC5-(2,2,3,3-tetrafluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)NCC(F)(F)C(F)F)C1
InChIInChI=1S/C8H8F4N2O4/c9-7(10)8(11,12)2-13-5(15)4-1-3(6(16)17)14-18-4/h4,7H,1-2H2,(H,13,15)(H,16,17)
InChIKeyKPCOCODCZMAYCC-UHFFFAOYSA-N
MW272.15 g/mol
LogP0.23
Rot. Bonds5

About 5-(2,2,3,3-tetrafluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-(2,2,3,3-tetrafluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 114169822) has the molecular formula C8H8F4N2O4 and a molecular weight of 272.15 g/mol. Its IUPAC name is 5-(2,2,3,3-tetrafluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,2,3,3-tetrafluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID114169822
Molecular FormulaC8H8F4N2O4
Molecular Weight272.15 g/mol
Exact Mass272.04
IUPAC Name5-(2,2,3,3-tetrafluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)NCC(F)(F)C(F)F)C1
InChIInChI=1S/C8H8F4N2O4/c9-7(10)8(11,12)2-13-5(15)4-1-3(6(16)17)14-18-4/h4,7H,1-2H2,(H,13,15)(H,16,17)
InChIKeyKPCOCODCZMAYCC-UHFFFAOYSA-N
XLogP0.23
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,3,3-tetrafluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(2,2,3,3-tetrafluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 114169822) is 5-(2,2,3,3-tetrafluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(2,2,3,3-tetrafluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(2,2,3,3-tetrafluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is O=C(O)C1=NOC(C(=O)NCC(F)(F)C(F)F)C1.
What is the InChIKey of 5-(2,2,3,3-tetrafluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is KPCOCODCZMAYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4N2O4/c9-7(10)8(11,12)2-13-5(15)4-1-3(6(16)17)14-18-4/h4,7H,1-2H2,(H,13,15)(H,16,17).
What are the key properties of 5-(2,2,3,3-tetrafluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-(2,2,3,3-tetrafluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 272.15 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,3,3-tetrafluoropropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 114169822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).