3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid

C8H12F3NO4 — CID 43354731

IUPAC3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C8H12F3NO4/c9-8(10,11)5-16-4-2-6(13)12-3-1-7(14)15/h1-5H2,(H,12,13)(H,14,15)
InChIKeyHZJYMXJJCVFRFG-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.55
Rot. Bonds7

About 3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid

3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid (PubChem CID 43354731) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
PubChem CID43354731
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C8H12F3NO4/c9-8(10,11)5-16-4-2-6(13)12-3-1-7(14)15/h1-5H2,(H,12,13)(H,14,15)
InChIKeyHZJYMXJJCVFRFG-UHFFFAOYSA-N
XLogP0.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid (CID 43354731) is 3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid is O=C(O)CCNC(=O)CCOCC(F)(F)F.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
The InChIKey is HZJYMXJJCVFRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c9-8(10,11)5-16-4-2-6(13)12-3-1-7(14)15/h1-5H2,(H,12,13)(H,14,15).
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid?
3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid has a molecular weight of 243.18 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid is sourced from PubChem (CID 43354731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).