3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid

C11H18F3NO4 — CID 62822254

IUPAC3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
SMILESCCN(C(=O)CCOCC(F)(F)F)C(C)CC(=O)O
InChIInChI=1S/C11H18F3NO4/c1-3-15(8(2)6-10(17)18)9(16)4-5-19-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyAKUZTXIVTJUMHZ-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.67
Rot. Bonds8

About 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid

3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid (PubChem CID 62822254) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
PubChem CID62822254
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Name3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid
SMILESCCN(C(=O)CCOCC(F)(F)F)C(C)CC(=O)O
InChIInChI=1S/C11H18F3NO4/c1-3-15(8(2)6-10(17)18)9(16)4-5-19-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyAKUZTXIVTJUMHZ-UHFFFAOYSA-N
XLogP1.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
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-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid (CID 62822254) is 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid is CCN(C(=O)CCOCC(F)(F)F)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid?
The InChIKey is AKUZTXIVTJUMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-3-15(8(2)6-10(17)18)9(16)4-5-19-7-11(12,13)14/h8H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid?
3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid has a molecular weight of 285.26 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]butanoic acid is sourced from PubChem (CID 62822254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).