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

C11H7F3N2O2 — CID 115080597

IUPAC2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetaldehyde
SMILESO=CCc1nc(-c2ccccc2C(F)(F)F)no1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)8-4-2-1-3-7(8)10-15-9(5-6-17)18-16-10/h1-4,6H,5H2
InChIKeyKSPZMZOTQCKPTM-UHFFFAOYSA-N
MW256.18 g/mol
LogP2.50
Rot. Bonds3

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

2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetaldehyde (PubChem CID 115080597) has the molecular formula C11H7F3N2O2 and a molecular weight of 256.18 g/mol. Its IUPAC name is 2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetaldehyde
PubChem CID115080597
Molecular FormulaC11H7F3N2O2
Molecular Weight256.18 g/mol
Exact Mass256.05
IUPAC Name2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetaldehyde
SMILESO=CCc1nc(-c2ccccc2C(F)(F)F)no1
InChIInChI=1S/C11H7F3N2O2/c12-11(13,14)8-4-2-1-3-7(8)10-15-9(5-6-17)18-16-10/h1-4,6H,5H2
InChIKeyKSPZMZOTQCKPTM-UHFFFAOYSA-N
XLogP2.50
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 115081827
2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 115080368
1-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 115081520
3-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 97058040
[3-[2-(2-fluoropropan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117342084
2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]benzoic acid
CID 97057770
1-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 102548777
5-chloro-3-[2-(trifluoromethyl)phenyl]-1,2-oxazole-4-carbaldehyde
CID 131866781
4-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 17101227
2,4-bis[2-(trifluoromethyl)phenyl]pyrimidine
CID 174722117
4-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridine-2-carboxamide
CID 166325517
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetaldehyde?
The IUPAC name of 2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetaldehyde (CID 115080597) is 2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetaldehyde.
What is the SMILES notation for 2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetaldehyde?
The canonical SMILES for 2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetaldehyde is O=CCc1nc(-c2ccccc2C(F)(F)F)no1.
What is the InChIKey of 2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetaldehyde?
The InChIKey is KSPZMZOTQCKPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2/c12-11(13,14)8-4-2-1-3-7(8)10-15-9(5-6-17)18-16-10/h1-4,6H,5H2.
What are the key properties of 2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetaldehyde?
2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetaldehyde has a molecular weight of 256.18 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetaldehyde is sourced from PubChem (CID 115080597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).