(3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one

C12H10F3NO2 — CID 135400356

IUPAC(3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one
SMILES[H]/N=C(C(/C(C)=O)=C(\O)c1ccccc1)\C(F)(F)F
InChIInChI=1S/C12H10F3NO2/c1-7(17)9(11(16)12(13,14)15)10(18)8-5-3-2-4-6-8/h2-6,16,18H,1H3/b10-9-,16-11-
InChIKeyLKKPVIMZQBHQDH-YIEJYADJSA-N
MW257.21 g/mol
LogP3.13
Rot. Bonds3

About (3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one

(3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one (PubChem CID 135400356) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is (3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one.

Molecular Properties

Compound Name(3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one
PubChem CID135400356
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Name(3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one
SMILES[H]/N=C(C(/C(C)=O)=C(\O)c1ccccc1)\C(F)(F)F
InChIInChI=1S/C12H10F3NO2/c1-7(17)9(11(16)12(13,14)15)10(18)8-5-3-2-4-6-8/h2-6,16,18H,1H3/b10-9-,16-11-
InChIKeyLKKPVIMZQBHQDH-YIEJYADJSA-N
XLogP3.13
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-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

(Z)-5,5,5-trifluoro-4-hydroxy-3-phenylpent-3-en-2-one
CID 10962887
(Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one
CID 137315591
2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid
CID 151168806
5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide
CID 135454707
1-(4-bromophenyl)-2-[hydroxy(phenyl)methylidene]butane-1,3-dione
CID 7308092
tris(N-(benzenecarboximidoyl)benzenecarboximidamide);tris(platinum(2+));propan-2-one;hexachloride;hydrate
CID 139128011
(Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one
CID 135700385
acetic acid;2-(trifluoromethyl)benzenecarboximidamide
CID 122360504
disodium;diphenylmethanone
CID 19380838
ethane;1-phenylethanimine
CID 91121262
[(E)-1,3,3,3-tetrafluoro-1-phenylprop-1-en-2-yl] acetate
CID 14148864
3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one
CID 154405896

Frequently Asked Questions

What is the IUPAC name of (3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one?
The IUPAC name of (3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one (CID 135400356) is (3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one.
What is the SMILES notation for (3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one?
The canonical SMILES for (3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one is [H]/N=C(C(/C(C)=O)=C(\O)c1ccccc1)\C(F)(F)F.
What is the InChIKey of (3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one?
The InChIKey is LKKPVIMZQBHQDH-YIEJYADJSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-7(17)9(11(16)12(13,14)15)10(18)8-5-3-2-4-6-8/h2-6,16,18H,1H3/b10-9-,16-11-.
What are the key properties of (3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one?
(3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one has a molecular weight of 257.21 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one is sourced from PubChem (CID 135400356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).