(Z)-1,1,1-trifluoro-4-(2-hydroxyethylamino)but-3-en-2-one

C6H8F3NO2 — CID 5471822

IUPAC(Z)-1,1,1-trifluoro-4-(2-hydroxyethylamino)but-3-en-2-one
SMILESO=C(/C=C\NCCO)C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c7-6(8,9)5(12)1-2-10-3-4-11/h1-2,10-11H,3-4H2/b2-1-
InChIKeyNUKDFVAHLDZPPK-UPHRSURJSA-N
MW183.13 g/mol
LogP0.21
Rot. Bonds4

About (Z)-1,1,1-trifluoro-4-(2-hydroxyethylamino)but-3-en-2-one

(Z)-1,1,1-trifluoro-4-(2-hydroxyethylamino)but-3-en-2-one (PubChem CID 5471822) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-(2-hydroxyethylamino)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-(2-hydroxyethylamino)but-3-en-2-one
PubChem CID5471822
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name(Z)-1,1,1-trifluoro-4-(2-hydroxyethylamino)but-3-en-2-one
SMILESO=C(/C=C\NCCO)C(F)(F)F
InChIInChI=1S/C6H8F3NO2/c7-6(8,9)5(12)1-2-10-3-4-11/h1-2,10-11H,3-4H2/b2-1-
InChIKeyNUKDFVAHLDZPPK-UPHRSURJSA-N
XLogP0.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 50.21
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 (Z)-1,1,1-trifluoro-4-(2-hydroxyethylamino)but-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trifluoro-4-(2-hydroxyethylamino)but-3-en-2-one (CID 5471822) is (Z)-1,1,1-trifluoro-4-(2-hydroxyethylamino)but-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-(2-hydroxyethylamino)but-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-(2-hydroxyethylamino)but-3-en-2-one is O=C(/C=C\NCCO)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-(2-hydroxyethylamino)but-3-en-2-one?
The InChIKey is NUKDFVAHLDZPPK-UPHRSURJSA-N. The full InChI is InChI=1S/C6H8F3NO2/c7-6(8,9)5(12)1-2-10-3-4-11/h1-2,10-11H,3-4H2/b2-1-.
What are the key properties of (Z)-1,1,1-trifluoro-4-(2-hydroxyethylamino)but-3-en-2-one?
(Z)-1,1,1-trifluoro-4-(2-hydroxyethylamino)but-3-en-2-one has a molecular weight of 183.13 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-(2-hydroxyethylamino)but-3-en-2-one is sourced from PubChem (CID 5471822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).