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

C7H10F3NO2 — CID 139138861

IUPAC1,1,1-trifluoro-4-(2-hydroxyethylamino)pent-3-en-2-one
SMILESCC(=CC(=O)C(F)(F)F)NCCO
InChIInChI=1S/C7H10F3NO2/c1-5(11-2-3-12)4-6(13)7(8,9)10/h4,11-12H,2-3H2,1H3
InChIKeyWFIMEOOAHSGHMX-UHFFFAOYSA-N
MW197.16 g/mol
LogP0.60
Rot. Bonds4

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

1,1,1-trifluoro-4-(2-hydroxyethylamino)pent-3-en-2-one (PubChem CID 139138861) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(2-hydroxyethylamino)pent-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(2-hydroxyethylamino)pent-3-en-2-one
PubChem CID139138861
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name1,1,1-trifluoro-4-(2-hydroxyethylamino)pent-3-en-2-one
SMILESCC(=CC(=O)C(F)(F)F)NCCO
InChIInChI=1S/C7H10F3NO2/c1-5(11-2-3-12)4-6(13)7(8,9)10/h4,11-12H,2-3H2,1H3
InChIKeyWFIMEOOAHSGHMX-UHFFFAOYSA-N
XLogP0.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-4-(2-hydroxyethylamino)pent-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

4-(2-Hydroxyethylamino)pent-3-en-2-one
CID 3506622
(3Z)-4-((2-Hydroxyethyl)amino)-3-penten-2-one
CID 12486193
(z)-1,1,1-Trifluoro-4-(2-hydroxyethylamino)-3-penten-2-one
CID 24786467
(z)-4-Ethylamino-1,1,1-trifluoro-3-penten-2-one
CID 129706900
(Z)-1,1,1-trifluoro-5-hydroxy-4-(propan-2-ylamino)pent-3-en-2-one
CID 176428535
(Z)-1,1-difluoro-5-hydroxy-4-(propan-2-ylamino)pent-3-en-2-one
CID 176428541
4-[N-(2-hydroxyethyl)-imino]-2-penten-2-ol
CID 5846240
1,1,1-Trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one
CID 4854691
(E)-1,1,1-trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one
CID 6219498
(Z)-5,5,5-trifluoro-4-(2-methoxyethylamino)pent-3-en-2-one
CID 88942074
(E)-4-(2,2-difluoroethylamino)pent-3-en-2-one
CID 169844573
4-[(2-Hydroxypropyl)amino]pent-3-en-2-one
CID 12499884

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(2-hydroxyethylamino)pent-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(2-hydroxyethylamino)pent-3-en-2-one (CID 139138861) is 1,1,1-trifluoro-4-(2-hydroxyethylamino)pent-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(2-hydroxyethylamino)pent-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(2-hydroxyethylamino)pent-3-en-2-one is CC(=CC(=O)C(F)(F)F)NCCO.
What is the InChIKey of 1,1,1-trifluoro-4-(2-hydroxyethylamino)pent-3-en-2-one?
The InChIKey is WFIMEOOAHSGHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-5(11-2-3-12)4-6(13)7(8,9)10/h4,11-12H,2-3H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-(2-hydroxyethylamino)pent-3-en-2-one?
1,1,1-trifluoro-4-(2-hydroxyethylamino)pent-3-en-2-one has a molecular weight of 197.16 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(2-hydroxyethylamino)pent-3-en-2-one is sourced from PubChem (CID 139138861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).