2-[5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine

C9H14F3N3O2 — CID 66277837

IUPAC2-[5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCC(OCc1nc(C(C)(C)N)no1)C(F)(F)F
InChIInChI=1S/C9H14F3N3O2/c1-5(9(10,11)12)16-4-6-14-7(15-17-6)8(2,3)13/h5H,4,13H2,1-3H3
InChIKeyUNEVANYSPILMSN-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.73
Rot. Bonds4

About 2-[5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine

2-[5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine (PubChem CID 66277837) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-[5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine.

Molecular Properties

Compound Name2-[5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
PubChem CID66277837
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC Name2-[5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCC(OCc1nc(C(C)(C)N)no1)C(F)(F)F
InChIInChI=1S/C9H14F3N3O2/c1-5(9(10,11)12)16-4-6-14-7(15-17-6)8(2,3)13/h5H,4,13H2,1-3H3
InChIKeyUNEVANYSPILMSN-UHFFFAOYSA-N
XLogP1.73
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
The IUPAC name of 2-[5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine (CID 66277837) is 2-[5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine.
What is the SMILES notation for 2-[5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
The canonical SMILES for 2-[5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine is CC(OCc1nc(C(C)(C)N)no1)C(F)(F)F.
What is the InChIKey of 2-[5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
The InChIKey is UNEVANYSPILMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c1-5(9(10,11)12)16-4-6-14-7(15-17-6)8(2,3)13/h5H,4,13H2,1-3H3.
What are the key properties of 2-[5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
2-[5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine has a molecular weight of 253.22 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1,1-trifluoropropan-2-yloxymethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine is sourced from PubChem (CID 66277837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).