5-tert-butyl-3-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole

C17H19F3N2O2 — CID 129216482

IUPAC5-tert-butyl-3-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(-c2ccc(C3CC3)c(OCC(F)(F)F)c2)no1
InChIInChI=1S/C17H19F3N2O2/c1-16(2,3)15-21-14(22-24-15)11-6-7-12(10-4-5-10)13(8-11)23-9-17(18,19)20/h6-8,10H,4-5,9H2,1-3H3
InChIKeyKYQMMALMGRJXGM-UHFFFAOYSA-N
MW340.35 g/mol
LogP4.85
Rot. Bonds4

About 5-tert-butyl-3-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole

5-tert-butyl-3-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 129216482) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is 5-tert-butyl-3-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID129216482
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name5-tert-butyl-3-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole
SMILESCC(C)(C)c1nc(-c2ccc(C3CC3)c(OCC(F)(F)F)c2)no1
InChIInChI=1S/C17H19F3N2O2/c1-16(2,3)15-21-14(22-24-15)11-6-7-12(10-4-5-10)13(8-11)23-9-17(18,19)20/h6-8,10H,4-5,9H2,1-3H3
InChIKeyKYQMMALMGRJXGM-UHFFFAOYSA-N
XLogP4.85
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-3-[5-cyclopropyl-4-(4-methylsulfonylphenoxy)-2-pyridinyl]-1,2,4-oxadiazole
CID 86276039
5-tert-butyl-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-1,2,4-oxadiazole
CID 46052916
5-tert-butyl-3-[4-[(2,4-difluorophenyl)methoxy]-3-methoxyphenyl]-1,2,4-oxadiazole
CID 46052926
N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzamide
CID 129216330
3-[2-[[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-5-cyclopropyl-4-pyridinyl]oxy]ethyl]morpholine
CID 138673102
(3R)-3-cyclopropyl-5-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)phenyl]-3-methyl-5-oxopentanamide
CID 161363088
4-cyclopropyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)-(3-methyloxetan-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 129216402
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenol
CID 135981395
5-tert-butyl-3-(6-ethylsulfanyl-3-pyridinyl)-1,2,4-oxadiazole
CID 2740803
N-ethyl-6-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pyridin-2-amine
CID 152734484
2-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 81491826
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79799127

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole (CID 129216482) is 5-tert-butyl-3-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole is CC(C)(C)c1nc(-c2ccc(C3CC3)c(OCC(F)(F)F)c2)no1.
What is the InChIKey of 5-tert-butyl-3-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is KYQMMALMGRJXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-16(2,3)15-21-14(22-24-15)11-6-7-12(10-4-5-10)13(8-11)23-9-17(18,19)20/h6-8,10H,4-5,9H2,1-3H3.
What are the key properties of 5-tert-butyl-3-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole?
5-tert-butyl-3-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 340.35 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 129216482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).