2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

C10H14F3N3O3 — CID 79258429

IUPAC2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)c1noc(CN(CC(=O)O)CC(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O3/c1-6(2)9-14-7(19-15-9)3-16(4-8(17)18)5-10(11,12)13/h6H,3-5H2,1-2H3,(H,17,18)
InChIKeyRTDDZIJZWHXIBD-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.64
Rot. Bonds6

About 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258429) has the molecular formula C10H14F3N3O3 and a molecular weight of 281.23 g/mol. Its IUPAC name is 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258429
Molecular FormulaC10H14F3N3O3
Molecular Weight281.23 g/mol
Exact Mass281.10
IUPAC Name2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)c1noc(CN(CC(=O)O)CC(F)(F)F)n1
InChIInChI=1S/C10H14F3N3O3/c1-6(2)9-14-7(19-15-9)3-16(4-8(17)18)5-10(11,12)13/h6H,3-5H2,1-2H3,(H,17,18)
InChIKeyRTDDZIJZWHXIBD-UHFFFAOYSA-N
XLogP1.64
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258429) is 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)c1noc(CN(CC(=O)O)CC(F)(F)F)n1.
What is the InChIKey of 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is RTDDZIJZWHXIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O3/c1-6(2)9-14-7(19-15-9)3-16(4-8(17)18)5-10(11,12)13/h6H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 281.23 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).