(E)-4-oxo-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid

C6H6F3NO4 — CID 82707417

IUPAC(E)-4-oxo-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NOCC(F)(F)F
InChIInChI=1S/C6H6F3NO4/c7-6(8,9)3-14-10-4(11)1-2-5(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1+
InChIKeyFNUWHQTTXUMNCL-OWOJBTEDSA-N
MW213.11 g/mol
LogP0.24
Rot. Bonds4

About (E)-4-oxo-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid

(E)-4-oxo-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid (PubChem CID 82707417) has the molecular formula C6H6F3NO4 and a molecular weight of 213.11 g/mol. Its IUPAC name is (E)-4-oxo-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
PubChem CID82707417
Molecular FormulaC6H6F3NO4
Molecular Weight213.11 g/mol
Exact Mass213.02
IUPAC Name(E)-4-oxo-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NOCC(F)(F)F
InChIInChI=1S/C6H6F3NO4/c7-6(8,9)3-14-10-4(11)1-2-5(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1+
InChIKeyFNUWHQTTXUMNCL-OWOJBTEDSA-N
XLogP0.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.11
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid (CID 82707417) is (E)-4-oxo-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid is O=C(O)/C=C/C(=O)NOCC(F)(F)F.
What is the InChIKey of (E)-4-oxo-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid?
The InChIKey is FNUWHQTTXUMNCL-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H6F3NO4/c7-6(8,9)3-14-10-4(11)1-2-5(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1+.
What are the key properties of (E)-4-oxo-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid?
(E)-4-oxo-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid has a molecular weight of 213.11 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(2,2,2-trifluoroethoxyamino)but-2-enoic acid is sourced from PubChem (CID 82707417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).