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

C9H11F3N2O2 — CID 63346367

IUPAC1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCC(C)Cc1noc(CC(=O)C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2/c1-5(2)3-7-13-8(16-14-7)4-6(15)9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyBRIWFNPMJXARCA-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.94
Rot. Bonds4

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

1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 63346367) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID63346367
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCC(C)Cc1noc(CC(=O)C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2/c1-5(2)3-7-13-8(16-14-7)4-6(15)9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyBRIWFNPMJXARCA-UHFFFAOYSA-N
XLogP1.94
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.94
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-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 63346367) is 1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one is CC(C)Cc1noc(CC(=O)C(F)(F)F)n1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is BRIWFNPMJXARCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5(2)3-7-13-8(16-14-7)4-6(15)9(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 236.19 g/mol, XLogP of 1.94, 4 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-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 63346367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).