1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid

C9H14F3N3O3 — CID 53398844

IUPAC1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCC(C)c1noc(C(C)N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13N3O.C2HF3O2/c1-4(2)6-9-7(5(3)8)11-10-6;3-2(4,5)1(6)7/h4-5H,8H2,1-3H3;(H,6,7)
InChIKeySBEVWEMCYWHUBG-UHFFFAOYSA-N
MW269.22 g/mol
LogP1.85
Rot. Bonds2

About 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid

1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 53398844) has the molecular formula C9H14F3N3O3 and a molecular weight of 269.22 g/mol. Its IUPAC name is 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid
PubChem CID53398844
Molecular FormulaC9H14F3N3O3
Molecular Weight269.22 g/mol
Exact Mass269.10
IUPAC Name1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid
SMILESCC(C)c1noc(C(C)N)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13N3O.C2HF3O2/c1-4(2)6-9-7(5(3)8)11-10-6;3-2(4,5)1(6)7/h4-5H,8H2,1-3H3;(H,6,7)
InChIKeySBEVWEMCYWHUBG-UHFFFAOYSA-N
XLogP1.85
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid (CID 53398844) is 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid is CC(C)c1noc(C(C)N)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is SBEVWEMCYWHUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O.C2HF3O2/c1-4(2)6-9-7(5(3)8)11-10-6;3-2(4,5)1(6)7/h4-5H,8H2,1-3H3;(H,6,7).
What are the key properties of 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid?
1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 269.22 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53398844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).