4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one

C7H10F3NO2 — CID 72745242

IUPAC4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
SMILESCCOC(=CC(=O)C(F)(F)F)NC
InChIInChI=1S/C7H10F3NO2/c1-3-13-6(11-2)4-5(12)7(8,9)10/h4,11H,3H2,1-2H3
InChIKeyUWXRRYIJNKUCMK-UHFFFAOYSA-N
MW197.16 g/mol
LogP1.22
Rot. Bonds4

About 4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one

4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one (PubChem CID 72745242) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is 4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one.

Molecular Properties

Compound Name4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
PubChem CID72745242
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one
SMILESCCOC(=CC(=O)C(F)(F)F)NC
InChIInChI=1S/C7H10F3NO2/c1-3-13-6(11-2)4-5(12)7(8,9)10/h4,11H,3H2,1-2H3
InChIKeyUWXRRYIJNKUCMK-UHFFFAOYSA-N
XLogP1.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-[[(2R)-butan-2-yl]amino]-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 96551762
(E)-4-ethoxy-4-(methylamino)but-3-en-2-one
CID 45085695
(E)-4-anilino-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 134921259
(Z)-4-(4-chloroanilino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 15111758
(Z)-4-(diethylamino)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
CID 124647789
ethyl 2-[[(Z)-5,5,5-trifluoro-4-oxopent-2-en-2-yl]amino]acetate
CID 15930970
(E)-4-ethoxy-1,1,1-trifluoro-4-(naphthalen-2-ylamino)but-3-en-2-one
CID 134921506
(3Z,7Z)-1,1,1,10,10,10-hexafluoro-4,7-dimethoxydeca-3,7-diene-2,9-dione
CID 24786506
(E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium
CID 21022158
ethyl N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 172727391
(Z)-1,1,1-trifluoro-4-methoxyhex-3-en-2-one
CID 15475218
(E)-1-ethoxy-N,N'-dimethylethene-1,2-diamine
CID 167034906

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one?
The IUPAC name of 4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one (CID 72745242) is 4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one.
What is the SMILES notation for 4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one?
The canonical SMILES for 4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one is CCOC(=CC(=O)C(F)(F)F)NC.
What is the InChIKey of 4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one?
The InChIKey is UWXRRYIJNKUCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-3-13-6(11-2)4-5(12)7(8,9)10/h4,11H,3H2,1-2H3.
What are the key properties of 4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one?
4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one has a molecular weight of 197.16 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1,1,1-trifluoro-4-(methylamino)but-3-en-2-one is sourced from PubChem (CID 72745242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).