2-[propan-2-yl-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid

C13H13F4NO4 — CID 170381930

IUPAC2-[propan-2-yl-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H13F4NO4/c1-6(2)18(4-10(20)21)9(19)5-22-13-11(16)7(14)3-8(15)12(13)17/h3,6H,4-5H2,1-2H3,(H,20,21)
InChIKeyZPYAVVJCDFLCRZ-UHFFFAOYSA-N
MW323.24 g/mol
LogP1.94
Rot. Bonds6

About 2-[propan-2-yl-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid

2-[propan-2-yl-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid (PubChem CID 170381930) has the molecular formula C13H13F4NO4 and a molecular weight of 323.24 g/mol. Its IUPAC name is 2-[propan-2-yl-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[propan-2-yl-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid
PubChem CID170381930
Molecular FormulaC13H13F4NO4
Molecular Weight323.24 g/mol
Exact Mass323.08
IUPAC Name2-[propan-2-yl-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H13F4NO4/c1-6(2)18(4-10(20)21)9(19)5-22-13-11(16)7(14)3-8(15)12(13)17/h3,6H,4-5H2,1-2H3,(H,20,21)
InChIKeyZPYAVVJCDFLCRZ-UHFFFAOYSA-N
XLogP1.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid?
The IUPAC name of 2-[propan-2-yl-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid (CID 170381930) is 2-[propan-2-yl-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[propan-2-yl-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid?
The canonical SMILES for 2-[propan-2-yl-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid is CC(C)N(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2-[propan-2-yl-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid?
The InChIKey is ZPYAVVJCDFLCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO4/c1-6(2)18(4-10(20)21)9(19)5-22-13-11(16)7(14)3-8(15)12(13)17/h3,6H,4-5H2,1-2H3,(H,20,21).
What are the key properties of 2-[propan-2-yl-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid?
2-[propan-2-yl-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid has a molecular weight of 323.24 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl-[2-(2,3,5,6-tetrafluorophenoxy)acetyl]amino]acetic acid is sourced from PubChem (CID 170381930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).