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

C12H9F3N2O2 — CID 115078816

IUPAC2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde
SMILESO=CCc1noc(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-2-8(6-9)7-11-16-10(4-5-18)17-19-11/h1-3,5-6H,4,7H2
InChIKeyGYIPVZOFYPBNMZ-UHFFFAOYSA-N
MW270.21 g/mol
LogP2.42
Rot. Bonds4

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

2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde (PubChem CID 115078816) has the molecular formula C12H9F3N2O2 and a molecular weight of 270.21 g/mol. Its IUPAC name is 2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde
PubChem CID115078816
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21 g/mol
Exact Mass270.06
IUPAC Name2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde
SMILESO=CCc1noc(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-2-8(6-9)7-11-16-10(4-5-18)17-19-11/h1-3,5-6H,4,7H2
InChIKeyGYIPVZOFYPBNMZ-UHFFFAOYSA-N
XLogP2.42
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 52.42
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

N-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 115078850
1-pyridin-4-yl-N-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 56861728
2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde
CID 115080556
1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120852897
1-methyl-5-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 53156519
2-[5-[(2-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde
CID 115078953
pyrrolidin-1-yl-[1-[[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 25376306
3-(chloromethyl)-5-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 43120187
[3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752538
4-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-oxazole
CID 163606669
2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 121010377
4-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one
CID 157478881

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde?
The IUPAC name of 2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde (CID 115078816) is 2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde?
The canonical SMILES for 2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde is O=CCc1noc(Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde?
The InChIKey is GYIPVZOFYPBNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2/c13-12(14,15)9-3-1-2-8(6-9)7-11-16-10(4-5-18)17-19-11/h1-3,5-6H,4,7H2.
What are the key properties of 2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde?
2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde has a molecular weight of 270.21 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde is sourced from PubChem (CID 115078816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).