3-(trifluoromethylimino)pentane-2,4-dione

C6H6F3NO2 — CID 13263481

IUPAC3-(trifluoromethylimino)pentane-2,4-dione
SMILESCC(=O)C(=NC(F)(F)F)C(C)=O
InChIInChI=1S/C6H6F3NO2/c1-3(11)5(4(2)12)10-6(7,8)9/h1-2H3
InChIKeyGWWZETWOXNEUCF-UHFFFAOYSA-N
MW181.11 g/mol
LogP1.13
Rot. Bonds2

About 3-(trifluoromethylimino)pentane-2,4-dione

3-(trifluoromethylimino)pentane-2,4-dione (PubChem CID 13263481) has the molecular formula C6H6F3NO2 and a molecular weight of 181.11 g/mol. Its IUPAC name is 3-(trifluoromethylimino)pentane-2,4-dione.

Molecular Properties

Compound Name3-(trifluoromethylimino)pentane-2,4-dione
PubChem CID13263481
Molecular FormulaC6H6F3NO2
Molecular Weight181.11 g/mol
Exact Mass181.04
IUPAC Name3-(trifluoromethylimino)pentane-2,4-dione
SMILESCC(=O)C(=NC(F)(F)F)C(C)=O
InChIInChI=1S/C6H6F3NO2/c1-3(11)5(4(2)12)10-6(7,8)9/h1-2H3
InChIKeyGWWZETWOXNEUCF-UHFFFAOYSA-N
XLogP1.13
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.11
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylimino)pentane-2,4-dione?
The IUPAC name of 3-(trifluoromethylimino)pentane-2,4-dione (CID 13263481) is 3-(trifluoromethylimino)pentane-2,4-dione.
What is the SMILES notation for 3-(trifluoromethylimino)pentane-2,4-dione?
The canonical SMILES for 3-(trifluoromethylimino)pentane-2,4-dione is CC(=O)C(=NC(F)(F)F)C(C)=O.
What is the InChIKey of 3-(trifluoromethylimino)pentane-2,4-dione?
The InChIKey is GWWZETWOXNEUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO2/c1-3(11)5(4(2)12)10-6(7,8)9/h1-2H3.
What are the key properties of 3-(trifluoromethylimino)pentane-2,4-dione?
3-(trifluoromethylimino)pentane-2,4-dione has a molecular weight of 181.11 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylimino)pentane-2,4-dione is sourced from PubChem (CID 13263481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).