5-(3-ethoxycyclobutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole

C16H17F3N2O2 — CID 126805916

IUPAC5-(3-ethoxycyclobutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
SMILESCCOC1CC(c2nc(Cc3cccc(C(F)(F)F)c3)no2)C1
InChIInChI=1S/C16H17F3N2O2/c1-2-22-13-8-11(9-13)15-20-14(21-23-15)7-10-4-3-5-12(6-10)16(17,18)19/h3-6,11,13H,2,7-9H2,1H3
InChIKeyKKLOOYGNIFDXBC-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.96
Rot. Bonds5

About 5-(3-ethoxycyclobutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole

5-(3-ethoxycyclobutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole (PubChem CID 126805916) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 5-(3-ethoxycyclobutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-ethoxycyclobutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
PubChem CID126805916
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name5-(3-ethoxycyclobutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
SMILESCCOC1CC(c2nc(Cc3cccc(C(F)(F)F)c3)no2)C1
InChIInChI=1S/C16H17F3N2O2/c1-2-22-13-8-11(9-13)15-20-14(21-23-15)7-10-4-3-5-12(6-10)16(17,18)19/h3-6,11,13H,2,7-9H2,1H3
InChIKeyKKLOOYGNIFDXBC-UHFFFAOYSA-N
XLogP3.96
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121092973
5-[(3-methoxypiperidin-1-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
CID 45182318
2-chloro-4-ethoxy-6-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine
CID 58039427
N-(3-ethoxycyclobutyl)-3-(trifluoromethyl)aniline
CID 112572842
2-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]acetaldehyde
CID 115078816
3-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 66031999
(1-ethylpyrazol-4-yl)-[(2R)-2-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]morpholin-4-yl]methanone
CID 92590071
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-[(3-methylphenyl)methyl]-1,2,4-oxadiazole
CID 103467005
N-methyl-1-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 115078850
5-[[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
CID 25302716
2-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine
CID 121010377
3-pyrazol-1-yl-1-[(2S)-2-[3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]morpholin-4-yl]propan-1-one
CID 92568307

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxycyclobutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-ethoxycyclobutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole (CID 126805916) is 5-(3-ethoxycyclobutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-ethoxycyclobutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-ethoxycyclobutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole is CCOC1CC(c2nc(Cc3cccc(C(F)(F)F)c3)no2)C1.
What is the InChIKey of 5-(3-ethoxycyclobutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole?
The InChIKey is KKLOOYGNIFDXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-2-22-13-8-11(9-13)15-20-14(21-23-15)7-10-4-3-5-12(6-10)16(17,18)19/h3-6,11,13H,2,7-9H2,1H3.
What are the key properties of 5-(3-ethoxycyclobutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole?
5-(3-ethoxycyclobutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole has a molecular weight of 326.32 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxycyclobutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 126805916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).