1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one

C10H12F3N3O2 — CID 116808761

IUPAC1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(N2CCCC2)no1
InChIInChI=1S/C10H12F3N3O2/c1-6(7(17)10(11,12)13)8-14-9(15-18-8)16-4-2-3-5-16/h6H,2-5H2,1H3
InChIKeyZJZXSUUPWCCHJR-UHFFFAOYSA-N
MW263.22 g/mol
LogP1.90
Rot. Bonds3

About 1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one

1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one (PubChem CID 116808761) has the molecular formula C10H12F3N3O2 and a molecular weight of 263.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one
PubChem CID116808761
Molecular FormulaC10H12F3N3O2
Molecular Weight263.22 g/mol
Exact Mass263.09
IUPAC Name1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one
SMILESCC(C(=O)C(F)(F)F)c1nc(N2CCCC2)no1
InChIInChI=1S/C10H12F3N3O2/c1-6(7(17)10(11,12)13)8-14-9(15-18-8)16-4-2-3-5-16/h6H,2-5H2,1H3
InChIKeyZJZXSUUPWCCHJR-UHFFFAOYSA-N
XLogP1.90
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one (CID 116808761) is 1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one is CC(C(=O)C(F)(F)F)c1nc(N2CCCC2)no1.
What is the InChIKey of 1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one?
The InChIKey is ZJZXSUUPWCCHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O2/c1-6(7(17)10(11,12)13)8-14-9(15-18-8)16-4-2-3-5-16/h6H,2-5H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one?
1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one has a molecular weight of 263.22 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butan-2-one is sourced from PubChem (CID 116808761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).