4-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine

C9H12F3N3O2 — CID 66249934

IUPAC4-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESCC1(c2nc(CC(F)(F)F)no2)COCC1N
InChIInChI=1S/C9H12F3N3O2/c1-8(4-16-3-5(8)13)7-14-6(15-17-7)2-9(10,11)12/h5H,2-4,13H2,1H3
InChIKeyVRZXDKJHIBOVPD-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.79
Rot. Bonds2

About 4-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine

4-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (PubChem CID 66249934) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 4-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.

Molecular Properties

Compound Name4-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
PubChem CID66249934
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name4-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
SMILESCC1(c2nc(CC(F)(F)F)no2)COCC1N
InChIInChI=1S/C9H12F3N3O2/c1-8(4-16-3-5(8)13)7-14-6(15-17-7)2-9(10,11)12/h5H,2-4,13H2,1H3
InChIKeyVRZXDKJHIBOVPD-UHFFFAOYSA-N
XLogP0.79
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The IUPAC name of 4-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine (CID 66249934) is 4-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine.
What is the SMILES notation for 4-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The canonical SMILES for 4-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is CC1(c2nc(CC(F)(F)F)no2)COCC1N.
What is the InChIKey of 4-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
The InChIKey is VRZXDKJHIBOVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-8(4-16-3-5(8)13)7-14-6(15-17-7)2-9(10,11)12/h5H,2-4,13H2,1H3.
What are the key properties of 4-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine?
4-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine has a molecular weight of 251.21 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine is sourced from PubChem (CID 66249934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).