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

C9H14F3NO4 — CID 43360803

IUPAC3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-6(4-8(15)16)13-7(14)2-3-17-5-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyHKFSBFWDMBRPLV-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.93
Rot. Bonds7

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

3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid (PubChem CID 43360803) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
PubChem CID43360803
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-6(4-8(15)16)13-7(14)2-3-17-5-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyHKFSBFWDMBRPLV-UHFFFAOYSA-N
XLogP0.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.93
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]butanoic acid?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid (CID 43360803) is 3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid is CC(CC(=O)O)NC(=O)CCOCC(F)(F)F.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The InChIKey is HKFSBFWDMBRPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-6(4-8(15)16)13-7(14)2-3-17-5-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid has a molecular weight of 257.21 g/mol, XLogP of 0.93, 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]butanoic acid is sourced from PubChem (CID 43360803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).