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

C9H9F3N2O3S — CID 79968585

IUPAC1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESO=C(Cc1nc(C2CSCCO2)no1)C(F)(F)F
InChIInChI=1S/C9H9F3N2O3S/c10-9(11,12)6(15)3-7-13-8(14-17-7)5-4-18-2-1-16-5/h5H,1-4H2
InChIKeyYHLQLZPHHCDBES-UHFFFAOYSA-N
MW282.24 g/mol
LogP1.55
Rot. Bonds3

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

1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 79968585) has the molecular formula C9H9F3N2O3S and a molecular weight of 282.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID79968585
Molecular FormulaC9H9F3N2O3S
Molecular Weight282.24 g/mol
Exact Mass282.03
IUPAC Name1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESO=C(Cc1nc(C2CSCCO2)no1)C(F)(F)F
InChIInChI=1S/C9H9F3N2O3S/c10-9(11,12)6(15)3-7-13-8(14-17-7)5-4-18-2-1-16-5/h5H,1-4H2
InChIKeyYHLQLZPHHCDBES-UHFFFAOYSA-N
XLogP1.55
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.24
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 79966199
1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 79970410
3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 79965718
2-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]acetic acid
CID 79966103
1,1,1-trifluoro-3-[3-(4-propylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 79664676
1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 79970557
N-[[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 79963502
3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 65390085
1,1,1-trifluoro-3-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 65402209
3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-amine
CID 79962782
ethyl 2-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79966783
1-cyclopropyl-N-methyl-2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 79968588

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]propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 79968585) is 1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-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]propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one is O=C(Cc1nc(C2CSCCO2)no1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is YHLQLZPHHCDBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S/c10-9(11,12)6(15)3-7-13-8(14-17-7)5-4-18-2-1-16-5/h5H,1-4H2.
What are the key properties of 1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 282.24 g/mol, XLogP of 1.55, 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]propan-2-one is sourced from PubChem (CID 79968585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).