1,1,1-trifluoro-4-(2-hydroxyethylimino)pentan-2-one

C7H10F3NO2 — CID 90899458

IUPAC1,1,1-trifluoro-4-(2-hydroxyethylimino)pentan-2-one
SMILESC/C(CC(=O)C(F)(F)F)=N\CCO
InChIInChI=1S/C7H10F3NO2/c1-5(11-2-3-12)4-6(13)7(8,9)10/h12H,2-4H2,1H3/b11-5+
InChIKeyQHDNSWKCQLAMLW-VZUCSPMQSA-N
MW197.16 g/mol
LogP0.96
Rot. Bonds4

About 1,1,1-trifluoro-4-(2-hydroxyethylimino)pentan-2-one

1,1,1-trifluoro-4-(2-hydroxyethylimino)pentan-2-one (PubChem CID 90899458) has the molecular formula C7H10F3NO2 and a molecular weight of 197.16 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(2-hydroxyethylimino)pentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(2-hydroxyethylimino)pentan-2-one
PubChem CID90899458
Molecular FormulaC7H10F3NO2
Molecular Weight197.16 g/mol
Exact Mass197.07
IUPAC Name1,1,1-trifluoro-4-(2-hydroxyethylimino)pentan-2-one
SMILESC/C(CC(=O)C(F)(F)F)=N\CCO
InChIInChI=1S/C7H10F3NO2/c1-5(11-2-3-12)4-6(13)7(8,9)10/h12H,2-4H2,1H3/b11-5+
InChIKeyQHDNSWKCQLAMLW-VZUCSPMQSA-N
XLogP0.96
TPSA49.66 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 ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-4-(2-hydroxyethylimino)pentan-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

2-Pentanone, 4-[(2-hydroxyethyl)imino]-
CID 12089745
1,1,1-Trifluoro-4-(2-methoxyethylimino)pentan-2-one
CID 8025311
1,1,1,5,5,5-Hexafluoro-4-(2-hydroxyethylimino)pentan-2-one
CID 17944228
1,1,1,5,5,5-Hexafluoro-4-(2-methoxyethylimino)pentan-2-one
CID 86180035
3-(2-Hydroxyethylimino)butan-2-one
CID 45085322
4-(1-Hydroxyethylimino)pentan-2-one
CID 53811479
(4E)-4-[(2-Hydroxypropyl)imino]pentan-2-one
CID 71357649
4-[(2R)-2-hydroxypropyl]iminopentan-2-one
CID 100989127
4-[(2S)-2-hydroxypropyl]iminopentan-2-one
CID 101171162
(4E)-4-(1-hydroxyethylimino)pentan-2-one
CID 133628310

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(2-hydroxyethylimino)pentan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-(2-hydroxyethylimino)pentan-2-one (CID 90899458) is 1,1,1-trifluoro-4-(2-hydroxyethylimino)pentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-(2-hydroxyethylimino)pentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-(2-hydroxyethylimino)pentan-2-one is C/C(CC(=O)C(F)(F)F)=N\CCO.
What is the InChIKey of 1,1,1-trifluoro-4-(2-hydroxyethylimino)pentan-2-one?
The InChIKey is QHDNSWKCQLAMLW-VZUCSPMQSA-N. The full InChI is InChI=1S/C7H10F3NO2/c1-5(11-2-3-12)4-6(13)7(8,9)10/h12H,2-4H2,1H3/b11-5+.
What are the key properties of 1,1,1-trifluoro-4-(2-hydroxyethylimino)pentan-2-one?
1,1,1-trifluoro-4-(2-hydroxyethylimino)pentan-2-one has a molecular weight of 197.16 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(2-hydroxyethylimino)pentan-2-one is sourced from PubChem (CID 90899458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).