3-[2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazol-4-yl]thiophene-2-carbaldehyde

C15H7F4NO2S — CID 174638156

IUPAC3-[2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazol-4-yl]thiophene-2-carbaldehyde
SMILESO=Cc1sccc1-c1nc(-c2ccc(F)cc2)oc1C(F)(F)F
InChIInChI=1S/C15H7F4NO2S/c16-9-3-1-8(2-4-9)14-20-12(13(22-14)15(17,18)19)10-5-6-23-11(10)7-21/h1-7H
InChIKeyLGWMIGUHOVAJFR-UHFFFAOYSA-N
MW341.29 g/mol
LogP5.04
Rot. Bonds3

About 3-[2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazol-4-yl]thiophene-2-carbaldehyde

3-[2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazol-4-yl]thiophene-2-carbaldehyde (PubChem CID 174638156) has the molecular formula C15H7F4NO2S and a molecular weight of 341.29 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazol-4-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazol-4-yl]thiophene-2-carbaldehyde
PubChem CID174638156
Molecular FormulaC15H7F4NO2S
Molecular Weight341.29 g/mol
Exact Mass341.01
IUPAC Name3-[2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazol-4-yl]thiophene-2-carbaldehyde
SMILESO=Cc1sccc1-c1nc(-c2ccc(F)cc2)oc1C(F)(F)F
InChIInChI=1S/C15H7F4NO2S/c16-9-3-1-8(2-4-9)14-20-12(13(22-14)15(17,18)19)10-5-6-23-11(10)7-21/h1-7H
InChIKeyLGWMIGUHOVAJFR-UHFFFAOYSA-N
XLogP5.04
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.29
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazol-4-yl]thiophene-2-carbaldehyde?
The IUPAC name of 3-[2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazol-4-yl]thiophene-2-carbaldehyde (CID 174638156) is 3-[2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazol-4-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazol-4-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 3-[2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazol-4-yl]thiophene-2-carbaldehyde is O=Cc1sccc1-c1nc(-c2ccc(F)cc2)oc1C(F)(F)F.
What is the InChIKey of 3-[2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazol-4-yl]thiophene-2-carbaldehyde?
The InChIKey is LGWMIGUHOVAJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F4NO2S/c16-9-3-1-8(2-4-9)14-20-12(13(22-14)15(17,18)19)10-5-6-23-11(10)7-21/h1-7H.
What are the key properties of 3-[2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazol-4-yl]thiophene-2-carbaldehyde?
3-[2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazol-4-yl]thiophene-2-carbaldehyde has a molecular weight of 341.29 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-5-(trifluoromethyl)-1,3-oxazol-4-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 174638156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).