3-(trifluoromethyl)-2H-1,2-oxazole-3-carbaldehyde

C5H4F3NO2 — CID 174760220

IUPAC3-(trifluoromethyl)-2H-1,2-oxazole-3-carbaldehyde
SMILESO=CC1(C(F)(F)F)C=CON1
InChIInChI=1S/C5H4F3NO2/c6-5(7,8)4(3-10)1-2-11-9-4/h1-3,9H
InChIKeyPXEPBBAJWKFZQL-UHFFFAOYSA-N
MW167.09 g/mol
LogP0.53
Rot. Bonds1

About 3-(trifluoromethyl)-2H-1,2-oxazole-3-carbaldehyde

3-(trifluoromethyl)-2H-1,2-oxazole-3-carbaldehyde (PubChem CID 174760220) has the molecular formula C5H4F3NO2 and a molecular weight of 167.09 g/mol. Its IUPAC name is 3-(trifluoromethyl)-2H-1,2-oxazole-3-carbaldehyde.

Molecular Properties

Compound Name3-(trifluoromethyl)-2H-1,2-oxazole-3-carbaldehyde
PubChem CID174760220
Molecular FormulaC5H4F3NO2
Molecular Weight167.09 g/mol
Exact Mass167.02
IUPAC Name3-(trifluoromethyl)-2H-1,2-oxazole-3-carbaldehyde
SMILESO=CC1(C(F)(F)F)C=CON1
InChIInChI=1S/C5H4F3NO2/c6-5(7,8)4(3-10)1-2-11-9-4/h1-3,9H
InChIKeyPXEPBBAJWKFZQL-UHFFFAOYSA-N
XLogP0.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.09
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-2H-1,2-oxazole-3-carbaldehyde?
The IUPAC name of 3-(trifluoromethyl)-2H-1,2-oxazole-3-carbaldehyde (CID 174760220) is 3-(trifluoromethyl)-2H-1,2-oxazole-3-carbaldehyde.
What is the SMILES notation for 3-(trifluoromethyl)-2H-1,2-oxazole-3-carbaldehyde?
The canonical SMILES for 3-(trifluoromethyl)-2H-1,2-oxazole-3-carbaldehyde is O=CC1(C(F)(F)F)C=CON1.
What is the InChIKey of 3-(trifluoromethyl)-2H-1,2-oxazole-3-carbaldehyde?
The InChIKey is PXEPBBAJWKFZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F3NO2/c6-5(7,8)4(3-10)1-2-11-9-4/h1-3,9H.
What are the key properties of 3-(trifluoromethyl)-2H-1,2-oxazole-3-carbaldehyde?
3-(trifluoromethyl)-2H-1,2-oxazole-3-carbaldehyde has a molecular weight of 167.09 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-2H-1,2-oxazole-3-carbaldehyde is sourced from PubChem (CID 174760220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).