2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid

C8H12F3NO2 — CID 103235316

IUPAC2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
SMILESCCC(=CCNCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO2/c1-2-6(7(13)14)3-4-12-5-8(9,10)11/h3,12H,2,4-5H2,1H3,(H,13,14)
InChIKeyBQYRIRYCGOIJDO-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.56
Rot. Bonds5

About 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid

2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid (PubChem CID 103235316) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
PubChem CID103235316
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
SMILESCCC(=CCNCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO2/c1-2-6(7(13)14)3-4-12-5-8(9,10)11/h3,12H,2,4-5H2,1H3,(H,13,14)
InChIKeyBQYRIRYCGOIJDO-UHFFFAOYSA-N
XLogP1.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-trifluoroethylamino)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid (CID 103235316) is 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid is CCC(=CCNCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid?
The InChIKey is BQYRIRYCGOIJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c1-2-6(7(13)14)3-4-12-5-8(9,10)11/h3,12H,2,4-5H2,1H3,(H,13,14).
What are the key properties of 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid?
2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid has a molecular weight of 211.18 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoic acid is sourced from PubChem (CID 103235316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).