2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H12F3N3O3 — CID 79790540

IUPAC2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1nc(CNC(C)(C(=O)O)C(F)(F)F)no1
InChIInChI=1S/C9H12F3N3O3/c1-3-6-14-5(15-18-6)4-13-8(2,7(16)17)9(10,11)12/h13H,3-4H2,1-2H3,(H,16,17)
InChIKeyPTJYXCPRWVVBJF-UHFFFAOYSA-N
MW267.21 g/mol
LogP1.13
Rot. Bonds5

About 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79790540) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79790540
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Name2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1nc(CNC(C)(C(=O)O)C(F)(F)F)no1
InChIInChI=1S/C9H12F3N3O3/c1-3-6-14-5(15-18-6)4-13-8(2,7(16)17)9(10,11)12/h13H,3-4H2,1-2H3,(H,16,17)
InChIKeyPTJYXCPRWVVBJF-UHFFFAOYSA-N
XLogP1.13
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79790540) is 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CCc1nc(CNC(C)(C(=O)O)C(F)(F)F)no1.
What is the InChIKey of 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is PTJYXCPRWVVBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3/c1-3-6-14-5(15-18-6)4-13-8(2,7(16)17)9(10,11)12/h13H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 267.21 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79790540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).