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

C5H3F3N2O2 — CID 162110207

IUPAC2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
SMILESO=CCc1noc(C(F)(F)F)n1
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)4-9-3(1-2-11)10-12-4/h2H,1H2
InChIKeyFTWCLQQBXRCLOS-UHFFFAOYSA-N
MW180.08 g/mol
LogP0.83
Rot. Bonds2

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

2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]acetaldehyde (PubChem CID 162110207) has the molecular formula C5H3F3N2O2 and a molecular weight of 180.08 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
PubChem CID162110207
Molecular FormulaC5H3F3N2O2
Molecular Weight180.08 g/mol
Exact Mass180.01
IUPAC Name2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
SMILESO=CCc1noc(C(F)(F)F)n1
InChIInChI=1S/C5H3F3N2O2/c6-5(7,8)4-9-3(1-2-11)10-12-4/h2H,1H2
InChIKeyFTWCLQQBXRCLOS-UHFFFAOYSA-N
XLogP0.83
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.08
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-1-ol
CID 167077907
2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde
CID 115078816
2-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
CID 115079152
methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate
CID 166977468
2-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide
CID 77080312
4-methyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]piperazine-1-sulfonamide
CID 131943987
N-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 174717303
2-[5-(4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]acetaldehyde
CID 137002860
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
imino-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-λ6-sulfane
CID 139383494
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
CID 160536624
2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 129270584

Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]acetaldehyde?
The IUPAC name of 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]acetaldehyde (CID 162110207) is 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]acetaldehyde?
The canonical SMILES for 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]acetaldehyde is O=CCc1noc(C(F)(F)F)n1.
What is the InChIKey of 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]acetaldehyde?
The InChIKey is FTWCLQQBXRCLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2O2/c6-5(7,8)4-9-3(1-2-11)10-12-4/h2H,1H2.
What are the key properties of 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]acetaldehyde?
2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]acetaldehyde has a molecular weight of 180.08 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]acetaldehyde is sourced from PubChem (CID 162110207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).