N-methyl-2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine

C9H14F3N3O — CID 70853552

IUPACN-methyl-2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCNCCc1noc(C(C)(C)C(F)(F)F)n1
InChIInChI=1S/C9H14F3N3O/c1-8(2,9(10,11)12)7-14-6(15-16-7)4-5-13-3/h13H,4-5H2,1-3H3
InChIKeyCGRAJPAMMJMXAA-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.67
Rot. Bonds4

About N-methyl-2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine

N-methyl-2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine (PubChem CID 70853552) has the molecular formula C9H14F3N3O and a molecular weight of 237.22 g/mol. Its IUPAC name is N-methyl-2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
PubChem CID70853552
Molecular FormulaC9H14F3N3O
Molecular Weight237.22 g/mol
Exact Mass237.11
IUPAC NameN-methyl-2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine
SMILESCNCCc1noc(C(C)(C)C(F)(F)F)n1
InChIInChI=1S/C9H14F3N3O/c1-8(2,9(10,11)12)7-14-6(15-16-7)4-5-13-3/h13H,4-5H2,1-3H3
InChIKeyCGRAJPAMMJMXAA-UHFFFAOYSA-N
XLogP1.67
TPSA50.95 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 ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine?
The IUPAC name of N-methyl-2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine (CID 70853552) is N-methyl-2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine.
What is the SMILES notation for N-methyl-2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine?
The canonical SMILES for N-methyl-2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine is CNCCc1noc(C(C)(C)C(F)(F)F)n1.
What is the InChIKey of N-methyl-2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine?
The InChIKey is CGRAJPAMMJMXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O/c1-8(2,9(10,11)12)7-14-6(15-16-7)4-5-13-3/h13H,4-5H2,1-3H3.
What are the key properties of N-methyl-2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine?
N-methyl-2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine has a molecular weight of 237.22 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2,4-oxadiazol-3-yl]ethanamine is sourced from PubChem (CID 70853552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).