(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid

C11H16F3N3O3 — CID 69488782

IUPAC(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](N)c1nc(C2CC2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H15N3O.C2HF3O2/c1-5(2)7(10)9-11-8(12-13-9)6-3-4-6;3-2(4,5)1(6)7/h5-7H,3-4,10H2,1-2H3;(H,6,7)/t7-;/m0./s1
InChIKeyBHTPLNYAXBIAOP-FJXQXJEOSA-N
MW295.26 g/mol
LogP2.24
Rot. Bonds3

About (1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid

(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 69488782) has the molecular formula C11H16F3N3O3 and a molecular weight of 295.26 g/mol. Its IUPAC name is (1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid
PubChem CID69488782
Molecular FormulaC11H16F3N3O3
Molecular Weight295.26 g/mol
Exact Mass295.11
IUPAC Name(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](N)c1nc(C2CC2)no1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H15N3O.C2HF3O2/c1-5(2)7(10)9-11-8(12-13-9)6-3-4-6;3-2(4,5)1(6)7/h5-7H,3-4,10H2,1-2H3;(H,6,7)/t7-;/m0./s1
InChIKeyBHTPLNYAXBIAOP-FJXQXJEOSA-N
XLogP2.24
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid (CID 69488782) is (1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid is CC(C)[C@H](N)c1nc(C2CC2)no1.O=C(O)C(F)(F)F.
What is the InChIKey of (1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BHTPLNYAXBIAOP-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H15N3O.C2HF3O2/c1-5(2)7(10)9-11-8(12-13-9)6-3-4-6;3-2(4,5)1(6)7/h5-7H,3-4,10H2,1-2H3;(H,6,7)/t7-;/m0./s1.
What are the key properties of (1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid?
(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 295.26 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropan-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69488782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).