2-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid

C10H16F3NO3 — CID 103251707

IUPAC2-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
SMILESCCC(=CCNCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO3/c1-2-8(9(15)16)3-4-14-5-6-17-7-10(11,12)13/h3,14H,2,4-7H2,1H3,(H,15,16)
InChIKeyFNNPOAYOLLDGGZ-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.58
Rot. Bonds8

About 2-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid

2-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid (PubChem CID 103251707) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
PubChem CID103251707
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name2-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
SMILESCCC(=CCNCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO3/c1-2-8(9(15)16)3-4-14-5-6-17-7-10(11,12)13/h3,14H,2,4-7H2,1H3,(H,15,16)
InChIKeyFNNPOAYOLLDGGZ-UHFFFAOYSA-N
XLogP1.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid (CID 103251707) is 2-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid is CCC(=CCNCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid?
The InChIKey is FNNPOAYOLLDGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-2-8(9(15)16)3-4-14-5-6-17-7-10(11,12)13/h3,14H,2,4-7H2,1H3,(H,15,16).
What are the key properties of 2-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid?
2-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103251707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).