1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

C10H11F3N2O3S — CID 79970557

IUPAC1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(C2CSCCO2)no1
InChIInChI=1S/C10H11F3N2O3S/c1-5(7(16)10(11,12)13)9-14-8(15-18-9)6-4-19-3-2-17-6/h5-6H,2-4H2,1H3
InChIKeyXZAZRZWGQLQTOX-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.11
Rot. Bonds3

About 1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one

1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 79970557) has the molecular formula C10H11F3N2O3S and a molecular weight of 296.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID79970557
Molecular FormulaC10H11F3N2O3S
Molecular Weight296.27 g/mol
Exact Mass296.04
IUPAC Name1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(C2CSCCO2)no1
InChIInChI=1S/C10H11F3N2O3S/c1-5(7(16)10(11,12)13)9-14-8(15-18-9)6-4-19-3-2-17-6/h5-6H,2-4H2,1H3
InChIKeyXZAZRZWGQLQTOX-UHFFFAOYSA-N
XLogP2.11
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one with MolForge

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Related Compounds

3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluorobutan-2-one
CID 65351602
ethyl 2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79965528
4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 79968839
1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 79968585
1,1,1-trifluoro-3-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65414462
1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 79962698
(1R)-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565460
1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 79970410
N-ethyl-4-methyl-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 79970419
2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 79966199
2,2,2-trifluoro-N-[(1S)-2-methyl-1-[3-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]acetamide
CID 124726784
(1R)-3-methylsulfanyl-1-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104909541

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 79970557) is 1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(C(=O)C(F)(F)F)c1nc(C2CSCCO2)no1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is XZAZRZWGQLQTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3S/c1-5(7(16)10(11,12)13)9-14-8(15-18-9)6-4-19-3-2-17-6/h5-6H,2-4H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one?
1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 296.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 79970557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).