(Z)-[1-ethoxy-5-hydroxy-1,3-dioxo-5-(trifluoromethyl)heptan-2-ylidene]-iminoazanium

C10H14F3N2O4+ — CID 177070727

IUPAC(Z)-[1-ethoxy-5-hydroxy-1,3-dioxo-5-(trifluoromethyl)heptan-2-ylidene]-iminoazanium
SMILESCCOC(=O)C(=[N+]=N)C(=O)CC(O)(CC)C(F)(F)F
InChIInChI=1S/C10H14F3N2O4/c1-3-9(18,10(11,12)13)5-6(16)7(15-14)8(17)19-4-2/h14,18H,3-5H2,1-2H3/q+1
InChIKeyZDYPSWKBVPVSQB-UHFFFAOYSA-N
MW283.23 g/mol
LogP0.89
Rot. Bonds6

About (Z)-[1-ethoxy-5-hydroxy-1,3-dioxo-5-(trifluoromethyl)heptan-2-ylidene]-iminoazanium

(Z)-[1-ethoxy-5-hydroxy-1,3-dioxo-5-(trifluoromethyl)heptan-2-ylidene]-iminoazanium (PubChem CID 177070727) has the molecular formula C10H14F3N2O4+ and a molecular weight of 283.23 g/mol. Its IUPAC name is (Z)-[1-ethoxy-5-hydroxy-1,3-dioxo-5-(trifluoromethyl)heptan-2-ylidene]-iminoazanium.

Molecular Properties

Compound Name(Z)-[1-ethoxy-5-hydroxy-1,3-dioxo-5-(trifluoromethyl)heptan-2-ylidene]-iminoazanium
PubChem CID177070727
Molecular FormulaC10H14F3N2O4+
Molecular Weight283.23 g/mol
Exact Mass283.09
IUPAC Name(Z)-[1-ethoxy-5-hydroxy-1,3-dioxo-5-(trifluoromethyl)heptan-2-ylidene]-iminoazanium
SMILESCCOC(=O)C(=[N+]=N)C(=O)CC(O)(CC)C(F)(F)F
InChIInChI=1S/C10H14F3N2O4/c1-3-9(18,10(11,12)13)5-6(16)7(15-14)8(17)19-4-2/h14,18H,3-5H2,1-2H3/q+1
InChIKeyZDYPSWKBVPVSQB-UHFFFAOYSA-N
XLogP0.89
TPSA101.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-(1-ethoxy-1,3-dioxo-4-thiocyanatobutan-2-ylidene)-iminoazanium
CID 20833315
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
ethyl (2Z)-4,4,4-trifluoro-2-(sulfanylmethylidene)butanoate
CID 88999258
ethyl 2-(dimethylaminomethylidene)-4,4,4-trifluorobutanoate
CID 150951259
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(trifluoromethyl)butanoate
CID 15040536
ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
CID 10821704
potassium 2-ethoxy-2-oxoacetate
CID 23678856
ethyl 2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 11183768
ethyl (2R,3S)-2-hydroxy-3-methyl-4-oxo-2-(trifluoromethyl)butanoate
CID 93477356
ethyl (2S)-2-amino-2-(trifluoromethyl)butanoate
CID 10821843
azanium 2-ethoxy-2-oxoacetate
CID 141289359

Frequently Asked Questions

What is the IUPAC name of (Z)-[1-ethoxy-5-hydroxy-1,3-dioxo-5-(trifluoromethyl)heptan-2-ylidene]-iminoazanium?
The IUPAC name of (Z)-[1-ethoxy-5-hydroxy-1,3-dioxo-5-(trifluoromethyl)heptan-2-ylidene]-iminoazanium (CID 177070727) is (Z)-[1-ethoxy-5-hydroxy-1,3-dioxo-5-(trifluoromethyl)heptan-2-ylidene]-iminoazanium.
What is the SMILES notation for (Z)-[1-ethoxy-5-hydroxy-1,3-dioxo-5-(trifluoromethyl)heptan-2-ylidene]-iminoazanium?
The canonical SMILES for (Z)-[1-ethoxy-5-hydroxy-1,3-dioxo-5-(trifluoromethyl)heptan-2-ylidene]-iminoazanium is CCOC(=O)C(=[N+]=N)C(=O)CC(O)(CC)C(F)(F)F.
What is the InChIKey of (Z)-[1-ethoxy-5-hydroxy-1,3-dioxo-5-(trifluoromethyl)heptan-2-ylidene]-iminoazanium?
The InChIKey is ZDYPSWKBVPVSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N2O4/c1-3-9(18,10(11,12)13)5-6(16)7(15-14)8(17)19-4-2/h14,18H,3-5H2,1-2H3/q+1.
What are the key properties of (Z)-[1-ethoxy-5-hydroxy-1,3-dioxo-5-(trifluoromethyl)heptan-2-ylidene]-iminoazanium?
(Z)-[1-ethoxy-5-hydroxy-1,3-dioxo-5-(trifluoromethyl)heptan-2-ylidene]-iminoazanium has a molecular weight of 283.23 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[1-ethoxy-5-hydroxy-1,3-dioxo-5-(trifluoromethyl)heptan-2-ylidene]-iminoazanium is sourced from PubChem (CID 177070727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).