(Z)-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid

C6H6F3NO3 — CID 87627185

IUPAC(Z)-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCC(F)(F)F
InChIInChI=1S/C6H6F3NO3/c7-6(8,9)3-10-4(11)1-2-5(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1-
InChIKeyDXWPODDNSCYSTF-UPHRSURJSA-N
MW197.11 g/mol
LogP0.31
Rot. Bonds3

About (Z)-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid

(Z)-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid (PubChem CID 87627185) has the molecular formula C6H6F3NO3 and a molecular weight of 197.11 g/mol. Its IUPAC name is (Z)-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
PubChem CID87627185
Molecular FormulaC6H6F3NO3
Molecular Weight197.11 g/mol
Exact Mass197.03
IUPAC Name(Z)-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)NCC(F)(F)F
InChIInChI=1S/C6H6F3NO3/c7-6(8,9)3-10-4(11)1-2-5(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1-
InChIKeyDXWPODDNSCYSTF-UPHRSURJSA-N
XLogP0.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid (CID 87627185) is (Z)-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid is O=C(O)/C=C\C(=O)NCC(F)(F)F.
What is the InChIKey of (Z)-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid?
The InChIKey is DXWPODDNSCYSTF-UPHRSURJSA-N. The full InChI is InChI=1S/C6H6F3NO3/c7-6(8,9)3-10-4(11)1-2-5(12)13/h1-2H,3H2,(H,10,11)(H,12,13)/b2-1-.
What are the key properties of (Z)-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid?
(Z)-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid has a molecular weight of 197.11 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid is sourced from PubChem (CID 87627185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).