[2-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl] 2,2,2-trifluoroacetate

C18H14F3N3O3 — CID 142693144

IUPAC[2-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl] 2,2,2-trifluoroacetate
SMILESN[C@@H](Cc1ccccc1)c1nc(-c2ccccc2OC(=O)C(F)(F)F)no1
InChIInChI=1S/C18H14F3N3O3/c19-18(20,21)17(25)26-14-9-5-4-8-12(14)15-23-16(27-24-15)13(22)10-11-6-2-1-3-7-11/h1-9,13H,10,22H2/t13-/m0/s1
InChIKeyTZEVGFWYLWGGAG-ZDUSSCGKSA-N
MW377.32 g/mol
LogP3.45
Rot. Bonds5

About [2-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl] 2,2,2-trifluoroacetate

[2-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 142693144) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is [2-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl] 2,2,2-trifluoroacetate
PubChem CID142693144
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC Name[2-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl] 2,2,2-trifluoroacetate
SMILESN[C@@H](Cc1ccccc1)c1nc(-c2ccccc2OC(=O)C(F)(F)F)no1
InChIInChI=1S/C18H14F3N3O3/c19-18(20,21)17(25)26-14-9-5-4-8-12(14)15-23-16(27-24-15)13(22)10-11-6-2-1-3-7-11/h1-9,13H,10,22H2/t13-/m0/s1
InChIKeyTZEVGFWYLWGGAG-ZDUSSCGKSA-N
XLogP3.45
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 62099258
(1S)-2-phenyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 2512349
5-(1-amino-2-phenylethyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 18318428
1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 104788871
(1R)-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 104902205
(1R)-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 29052317
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 52994442
1-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 56770588
3-[3-(2-phenylmethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
CID 120839792
2-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenoxy]acetic acid
CID 23010388
(1R)-2-phenyl-1-[3-(1,3-thiazol-5-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104902160
5-[(1S)-1-amino-2-phenylethyl]-N-ethyl-1,2,4-oxadiazole-3-carboxamide
CID 102791120

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl] 2,2,2-trifluoroacetate (CID 142693144) is [2-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl] 2,2,2-trifluoroacetate is N[C@@H](Cc1ccccc1)c1nc(-c2ccccc2OC(=O)C(F)(F)F)no1.
What is the InChIKey of [2-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is TZEVGFWYLWGGAG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c19-18(20,21)17(25)26-14-9-5-4-8-12(14)15-23-16(27-24-15)13(22)10-11-6-2-1-3-7-11/h1-9,13H,10,22H2/t13-/m0/s1.
What are the key properties of [2-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl] 2,2,2-trifluoroacetate?
[2-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 377.32 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(1S)-1-amino-2-phenylethyl]-1,2,4-oxadiazol-3-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142693144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).