3-methyl-5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazole

C7H9F3N2O — CID 89185723

IUPAC3-methyl-5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazole
SMILESCc1noc(C(C)CC(F)(F)F)n1
InChIInChI=1S/C7H9F3N2O/c1-4(3-7(8,9)10)6-11-5(2)12-13-6/h4H,3H2,1-2H3
InChIKeySAHNEWHJTRMXMR-UHFFFAOYSA-N
MW194.16 g/mol
LogP2.43
Rot. Bonds2

About 3-methyl-5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazole

3-methyl-5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazole (PubChem CID 89185723) has the molecular formula C7H9F3N2O and a molecular weight of 194.16 g/mol. Its IUPAC name is 3-methyl-5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazole
PubChem CID89185723
Molecular FormulaC7H9F3N2O
Molecular Weight194.16 g/mol
Exact Mass194.07
IUPAC Name3-methyl-5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazole
SMILESCc1noc(C(C)CC(F)(F)F)n1
InChIInChI=1S/C7H9F3N2O/c1-4(3-7(8,9)10)6-11-5(2)12-13-6/h4H,3H2,1-2H3
InChIKeySAHNEWHJTRMXMR-UHFFFAOYSA-N
XLogP2.43
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazole (CID 89185723) is 3-methyl-5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazole is Cc1noc(C(C)CC(F)(F)F)n1.
What is the InChIKey of 3-methyl-5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazole?
The InChIKey is SAHNEWHJTRMXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O/c1-4(3-7(8,9)10)6-11-5(2)12-13-6/h4H,3H2,1-2H3.
What are the key properties of 3-methyl-5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazole?
3-methyl-5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazole has a molecular weight of 194.16 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4,4,4-trifluorobutan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 89185723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).