2,3,3-trifluorobutyl 3-(ethylamino)propanoate

C9H16F3NO2 — CID 163797024

IUPAC2,3,3-trifluorobutyl 3-(ethylamino)propanoate
SMILESCCNCCC(=O)OCC(F)C(C)(F)F
InChIInChI=1S/C9H16F3NO2/c1-3-13-5-4-8(14)15-6-7(10)9(2,11)12/h7,13H,3-6H2,1-2H3
InChIKeyDFONJULLEHAPLS-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.52
Rot. Bonds7

About 2,3,3-trifluorobutyl 3-(ethylamino)propanoate

2,3,3-trifluorobutyl 3-(ethylamino)propanoate (PubChem CID 163797024) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 2,3,3-trifluorobutyl 3-(ethylamino)propanoate.

Molecular Properties

Compound Name2,3,3-trifluorobutyl 3-(ethylamino)propanoate
PubChem CID163797024
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name2,3,3-trifluorobutyl 3-(ethylamino)propanoate
SMILESCCNCCC(=O)OCC(F)C(C)(F)F
InChIInChI=1S/C9H16F3NO2/c1-3-13-5-4-8(14)15-6-7(10)9(2,11)12/h7,13H,3-6H2,1-2H3
InChIKeyDFONJULLEHAPLS-UHFFFAOYSA-N
XLogP1.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.52
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 2,3,3-trifluorobutyl 3-(ethylamino)propanoate?
The IUPAC name of 2,3,3-trifluorobutyl 3-(ethylamino)propanoate (CID 163797024) is 2,3,3-trifluorobutyl 3-(ethylamino)propanoate.
What is the SMILES notation for 2,3,3-trifluorobutyl 3-(ethylamino)propanoate?
The canonical SMILES for 2,3,3-trifluorobutyl 3-(ethylamino)propanoate is CCNCCC(=O)OCC(F)C(C)(F)F.
What is the InChIKey of 2,3,3-trifluorobutyl 3-(ethylamino)propanoate?
The InChIKey is DFONJULLEHAPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-3-13-5-4-8(14)15-6-7(10)9(2,11)12/h7,13H,3-6H2,1-2H3.
What are the key properties of 2,3,3-trifluorobutyl 3-(ethylamino)propanoate?
2,3,3-trifluorobutyl 3-(ethylamino)propanoate has a molecular weight of 227.23 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trifluorobutyl 3-(ethylamino)propanoate is sourced from PubChem (CID 163797024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).