5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one

C15H17F3N2O5 — CID 22475395

IUPAC5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one
SMILESCCCCOCCOc1nn(-c2ccc(OC(F)(F)F)cc2)c(=O)o1
InChIInChI=1S/C15H17F3N2O5/c1-2-3-8-22-9-10-23-13-19-20(14(21)24-13)11-4-6-12(7-5-11)25-15(16,17)18/h4-7H,2-3,8-10H2,1H3
InChIKeyKTEODHASAFPODP-UHFFFAOYSA-N
MW362.30 g/mol
LogP2.92
Rot. Bonds9

About 5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one

5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one (PubChem CID 22475395) has the molecular formula C15H17F3N2O5 and a molecular weight of 362.30 g/mol. Its IUPAC name is 5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one
PubChem CID22475395
Molecular FormulaC15H17F3N2O5
Molecular Weight362.30 g/mol
Exact Mass362.11
IUPAC Name5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one
SMILESCCCCOCCOc1nn(-c2ccc(OC(F)(F)F)cc2)c(=O)o1
InChIInChI=1S/C15H17F3N2O5/c1-2-3-8-22-9-10-23-13-19-20(14(21)24-13)11-4-6-12(7-5-11)25-15(16,17)18/h4-7H,2-3,8-10H2,1H3
InChIKeyKTEODHASAFPODP-UHFFFAOYSA-N
XLogP2.92
TPSA75.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-decoxy-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one
CID 22475402
5-dodecoxy-3-(3-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 22475388
3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 115575536
3-[3-propyl-1-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]propanal
CID 86639938
CID 176921345
CID 176921345
2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene
CID 102714755
2-[5-(diethylamino)-1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzaldehyde
CID 163216367
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
(4aR,6R,8aS)-2-(4-butoxyphenyl)-6-[4-(trifluoromethoxy)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102250030
3-(2-methoxyethoxy)-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 130222893
nonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856252
heptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856637

Frequently Asked Questions

What is the IUPAC name of 5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one (CID 22475395) is 5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one is CCCCOCCOc1nn(-c2ccc(OC(F)(F)F)cc2)c(=O)o1.
What is the InChIKey of 5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one?
The InChIKey is KTEODHASAFPODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O5/c1-2-3-8-22-9-10-23-13-19-20(14(21)24-13)11-4-6-12(7-5-11)25-15(16,17)18/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one?
5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one has a molecular weight of 362.30 g/mol, XLogP of 2.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-butoxyethoxy)-3-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 22475395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).