3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde

C16H9F3N2O2 — CID 21105734

IUPAC3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde
SMILESO=Cc1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1
InChIInChI=1S/C16H9F3N2O2/c17-16(18,19)13-6-4-11(5-7-13)14-20-21-15(23-14)12-3-1-2-10(8-12)9-22/h1-9H
InChIKeyPXMWAYKWHWSBQS-UHFFFAOYSA-N
MW318.25 g/mol
LogP4.23
Rot. Bonds3

About 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde

3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde (PubChem CID 21105734) has the molecular formula C16H9F3N2O2 and a molecular weight of 318.25 g/mol. Its IUPAC name is 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde.

Molecular Properties

Compound Name3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde
PubChem CID21105734
Molecular FormulaC16H9F3N2O2
Molecular Weight318.25 g/mol
Exact Mass318.06
IUPAC Name3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde
SMILESO=Cc1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1
InChIInChI=1S/C16H9F3N2O2/c17-16(18,19)13-6-4-11(5-7-13)14-20-21-15(23-14)12-3-1-2-10(8-12)9-22/h1-9H
InChIKeyPXMWAYKWHWSBQS-UHFFFAOYSA-N
XLogP4.23
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 54.23
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-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde?
The IUPAC name of 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde (CID 21105734) is 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde.
What is the SMILES notation for 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde?
The canonical SMILES for 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde is O=Cc1cccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)c1.
What is the InChIKey of 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde?
The InChIKey is PXMWAYKWHWSBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O2/c17-16(18,19)13-6-4-11(5-7-13)14-20-21-15(23-14)12-3-1-2-10(8-12)9-22/h1-9H.
What are the key properties of 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde?
3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde has a molecular weight of 318.25 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzaldehyde is sourced from PubChem (CID 21105734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).