1-cyclopropyl-2-methylpropan-1-one;5-propan-2-yl-3-(trifluoromethyl)-1,2,4-oxadiazole

C13H19F3N2O2 — CID 159638378

IUPAC1-cyclopropyl-2-methylpropan-1-one;5-propan-2-yl-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCC(C)C(=O)C1CC1.CC(C)c1nc(C(F)(F)F)no1
InChIInChI=1S/C7H12O.C6H7F3N2O/c1-5(2)7(8)6-3-4-6;1-3(2)4-10-5(11-12-4)6(7,8)9/h5-6H,3-4H2,1-2H3;3H,1-2H3
InChIKeyMQAKBPBCTGWUSY-UHFFFAOYSA-N
MW292.30 g/mol
LogP3.83
Rot. Bonds3

About 1-cyclopropyl-2-methylpropan-1-one;5-propan-2-yl-3-(trifluoromethyl)-1,2,4-oxadiazole

1-cyclopropyl-2-methylpropan-1-one;5-propan-2-yl-3-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 159638378) has the molecular formula C13H19F3N2O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-cyclopropyl-2-methylpropan-1-one;5-propan-2-yl-3-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name1-cyclopropyl-2-methylpropan-1-one;5-propan-2-yl-3-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID159638378
Molecular FormulaC13H19F3N2O2
Molecular Weight292.30 g/mol
Exact Mass292.14
IUPAC Name1-cyclopropyl-2-methylpropan-1-one;5-propan-2-yl-3-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCC(C)C(=O)C1CC1.CC(C)c1nc(C(F)(F)F)no1
InChIInChI=1S/C7H12O.C6H7F3N2O/c1-5(2)7(8)6-3-4-6;1-3(2)4-10-5(11-12-4)6(7,8)9/h5-6H,3-4H2,1-2H3;3H,1-2H3
InChIKeyMQAKBPBCTGWUSY-UHFFFAOYSA-N
XLogP3.83
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-methylpropan-1-one;5-propan-2-yl-3-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 1-cyclopropyl-2-methylpropan-1-one;5-propan-2-yl-3-(trifluoromethyl)-1,2,4-oxadiazole (CID 159638378) is 1-cyclopropyl-2-methylpropan-1-one;5-propan-2-yl-3-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 1-cyclopropyl-2-methylpropan-1-one;5-propan-2-yl-3-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 1-cyclopropyl-2-methylpropan-1-one;5-propan-2-yl-3-(trifluoromethyl)-1,2,4-oxadiazole is CC(C)C(=O)C1CC1.CC(C)c1nc(C(F)(F)F)no1.
What is the InChIKey of 1-cyclopropyl-2-methylpropan-1-one;5-propan-2-yl-3-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is MQAKBPBCTGWUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O.C6H7F3N2O/c1-5(2)7(8)6-3-4-6;1-3(2)4-10-5(11-12-4)6(7,8)9/h5-6H,3-4H2,1-2H3;3H,1-2H3.
What are the key properties of 1-cyclopropyl-2-methylpropan-1-one;5-propan-2-yl-3-(trifluoromethyl)-1,2,4-oxadiazole?
1-cyclopropyl-2-methylpropan-1-one;5-propan-2-yl-3-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 292.30 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-methylpropan-1-one;5-propan-2-yl-3-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 159638378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).