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

C10H13F3N2O2 — CID 55201051

IUPAC1,1,1-trifluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCC(C)CCc1noc(CC(=O)C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O2/c1-6(2)3-4-8-14-9(17-15-8)5-7(16)10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyITTLFPPHMFFJLX-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.33
Rot. Bonds5

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

1,1,1-trifluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 55201051) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID55201051
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name1,1,1-trifluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCC(C)CCc1noc(CC(=O)C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O2/c1-6(2)3-4-8-14-9(17-15-8)5-7(16)10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyITTLFPPHMFFJLX-UHFFFAOYSA-N
XLogP2.33
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 55201051) is 1,1,1-trifluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one is CC(C)CCc1noc(CC(=O)C(F)(F)F)n1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is ITTLFPPHMFFJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-6(2)3-4-8-14-9(17-15-8)5-7(16)10(11,12)13/h6H,3-5H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1,1,1-trifluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 250.22 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 55201051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).