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

C17H11F3N2O3 — CID 97058040

IUPAC3-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
SMILESO=Cc1cccc(OCc2nc(-c3ccccc3C(F)(F)F)no2)c1
InChIInChI=1S/C17H11F3N2O3/c18-17(19,20)14-7-2-1-6-13(14)16-21-15(25-22-16)10-24-12-5-3-4-11(8-12)9-23/h1-9H,10H2
InChIKeyPZEPWDSGROKMMW-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.15
Rot. Bonds5

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

3-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde (PubChem CID 97058040) has the molecular formula C17H11F3N2O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is 3-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
PubChem CID97058040
Molecular FormulaC17H11F3N2O3
Molecular Weight348.28 g/mol
Exact Mass348.07
IUPAC Name3-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
SMILESO=Cc1cccc(OCc2nc(-c3ccccc3C(F)(F)F)no2)c1
InChIInChI=1S/C17H11F3N2O3/c18-17(19,20)14-7-2-1-6-13(14)16-21-15(25-22-16)10-24-12-5-3-4-11(8-12)9-23/h1-9H,10H2
InChIKeyPZEPWDSGROKMMW-UHFFFAOYSA-N
XLogP4.15
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 141490494
3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 30029174
2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetaldehyde
CID 115080597
2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 115081827
3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]benzaldehyde
CID 54959294
2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 115080368
5-[(3-iodophenoxy)methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9353996
3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 30029378
4-[[3-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde
CID 97058054
1-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 115081520
5-[(3,5-dimethoxyphenoxy)methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 9355953
7-[(3-phenyl-1,2,4-oxadiazol-5-yl)methoxy]-4-(trifluoromethyl)chromen-2-one
CID 18083177

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde?
The IUPAC name of 3-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde (CID 97058040) is 3-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde.
What is the SMILES notation for 3-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde?
The canonical SMILES for 3-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde is O=Cc1cccc(OCc2nc(-c3ccccc3C(F)(F)F)no2)c1.
What is the InChIKey of 3-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde?
The InChIKey is PZEPWDSGROKMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3/c18-17(19,20)14-7-2-1-6-13(14)16-21-15(25-22-16)10-24-12-5-3-4-11(8-12)9-23/h1-9H,10H2.
What are the key properties of 3-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde?
3-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde has a molecular weight of 348.28 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]benzaldehyde is sourced from PubChem (CID 97058040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).