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

C9H14F3N3O — CID 62050181

IUPAC2-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(C)(N)CCc1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O/c1-8(2,13)4-3-7-14-6(15-16-7)5-9(10,11)12/h3-5,13H2,1-2H3
InChIKeyCGACAZZMULJKFX-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.84
Rot. Bonds4

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

2-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (PubChem CID 62050181) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is 2-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.

Molecular Properties

Compound Name2-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
PubChem CID62050181
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC Name2-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
SMILESCC(C)(N)CCc1nc(CC(F)(F)F)no1
InChIInChI=1S/C9H14F3N3O/c1-8(2,13)4-3-7-14-6(15-16-7)5-9(10,11)12/h3-5,13H2,1-2H3
InChIKeyCGACAZZMULJKFX-UHFFFAOYSA-N
XLogP1.84
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The IUPAC name of 2-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine (CID 62050181) is 2-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine.
What is the SMILES notation for 2-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The canonical SMILES for 2-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is CC(C)(N)CCc1nc(CC(F)(F)F)no1.
What is the InChIKey of 2-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
The InChIKey is CGACAZZMULJKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-8(2,13)4-3-7-14-6(15-16-7)5-9(10,11)12/h3-5,13H2,1-2H3.
What are the key properties of 2-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine?
2-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine has a molecular weight of 237.22 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine is sourced from PubChem (CID 62050181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).