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

C9H14F3NO3 — CID 103251690

IUPAC2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
SMILESCC(=CCNCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO3/c1-7(8(14)15)2-3-13-4-5-16-6-9(10,11)12/h2,13H,3-6H2,1H3,(H,14,15)
InChIKeyFNHYWPOQNVYOOB-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.19
Rot. Bonds7

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

2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid (PubChem CID 103251690) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
PubChem CID103251690
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
SMILESCC(=CCNCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO3/c1-7(8(14)15)2-3-13-4-5-16-6-9(10,11)12/h2,13H,3-6H2,1H3,(H,14,15)
InChIKeyFNHYWPOQNVYOOB-UHFFFAOYSA-N
XLogP1.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.19
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-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid?
The IUPAC name of 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid (CID 103251690) is 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid?
The canonical SMILES for 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid is CC(=CCNCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid?
The InChIKey is FNHYWPOQNVYOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-7(8(14)15)2-3-13-4-5-16-6-9(10,11)12/h2,13H,3-6H2,1H3,(H,14,15).
What are the key properties of 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid?
2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid is sourced from PubChem (CID 103251690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).