(2S)-N-ethyl-1,1,1-trifluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine

C8H9F6N3O — CID 88977389

IUPAC(2S)-N-ethyl-1,1,1-trifluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCCN[C@@H](Cc1nc(C(F)(F)F)no1)C(F)(F)F
InChIInChI=1S/C8H9F6N3O/c1-2-15-4(7(9,10)11)3-5-16-6(17-18-5)8(12,13)14/h4,15H,2-3H2,1H3/t4-/m0/s1
InChIKeyTWYDFHNYFDERMO-BYPYZUCNSA-N
MW277.17 g/mol
LogP2.17
Rot. Bonds4

About (2S)-N-ethyl-1,1,1-trifluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine

(2S)-N-ethyl-1,1,1-trifluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (PubChem CID 88977389) has the molecular formula C8H9F6N3O and a molecular weight of 277.17 g/mol. Its IUPAC name is (2S)-N-ethyl-1,1,1-trifluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine.

Molecular Properties

Compound Name(2S)-N-ethyl-1,1,1-trifluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
PubChem CID88977389
Molecular FormulaC8H9F6N3O
Molecular Weight277.17 g/mol
Exact Mass277.06
IUPAC Name(2S)-N-ethyl-1,1,1-trifluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCCN[C@@H](Cc1nc(C(F)(F)F)no1)C(F)(F)F
InChIInChI=1S/C8H9F6N3O/c1-2-15-4(7(9,10)11)3-5-16-6(17-18-5)8(12,13)14/h4,15H,2-3H2,1H3/t4-/m0/s1
InChIKeyTWYDFHNYFDERMO-BYPYZUCNSA-N
XLogP2.17
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-1,1,1-trifluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The IUPAC name of (2S)-N-ethyl-1,1,1-trifluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (CID 88977389) is (2S)-N-ethyl-1,1,1-trifluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine.
What is the SMILES notation for (2S)-N-ethyl-1,1,1-trifluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The canonical SMILES for (2S)-N-ethyl-1,1,1-trifluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine is CCN[C@@H](Cc1nc(C(F)(F)F)no1)C(F)(F)F.
What is the InChIKey of (2S)-N-ethyl-1,1,1-trifluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The InChIKey is TWYDFHNYFDERMO-BYPYZUCNSA-N. The full InChI is InChI=1S/C8H9F6N3O/c1-2-15-4(7(9,10)11)3-5-16-6(17-18-5)8(12,13)14/h4,15H,2-3H2,1H3/t4-/m0/s1.
What are the key properties of (2S)-N-ethyl-1,1,1-trifluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
(2S)-N-ethyl-1,1,1-trifluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine has a molecular weight of 277.17 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-1,1,1-trifluoro-3-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine is sourced from PubChem (CID 88977389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).