[(Z)-[1-ethoxy-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-ylidene]amino]-trimethylazanium

C10H15F6N2O2+ — CID 13287395

IUPAC[(Z)-[1-ethoxy-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-ylidene]amino]-trimethylazanium
SMILESCCOC(=O)/C(=N\[N+](C)(C)C)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H15F6N2O2/c1-5-20-8(19)6(17-18(2,3)4)7(9(11,12)13)10(14,15)16/h7H,5H2,1-4H3/q+1/b17-6-
InChIKeyQDKIDWNAXHKLTM-FMQZQXMHSA-N
MW309.23 g/mol
LogP2.35
Rot. Bonds4

About [(Z)-[1-ethoxy-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-ylidene]amino]-trimethylazanium

[(Z)-[1-ethoxy-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-ylidene]amino]-trimethylazanium (PubChem CID 13287395) has the molecular formula C10H15F6N2O2+ and a molecular weight of 309.23 g/mol. Its IUPAC name is [(Z)-[1-ethoxy-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-ylidene]amino]-trimethylazanium.

Molecular Properties

Compound Name[(Z)-[1-ethoxy-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-ylidene]amino]-trimethylazanium
PubChem CID13287395
Molecular FormulaC10H15F6N2O2+
Molecular Weight309.23 g/mol
Exact Mass309.10
IUPAC Name[(Z)-[1-ethoxy-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-ylidene]amino]-trimethylazanium
SMILESCCOC(=O)/C(=N\[N+](C)(C)C)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H15F6N2O2/c1-5-20-8(19)6(17-18(2,3)4)7(9(11,12)13)10(14,15)16/h7H,5H2,1-4H3/q+1/b17-6-
InChIKeyQDKIDWNAXHKLTM-FMQZQXMHSA-N
XLogP2.35
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-ethoxy-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-ylidene]amino]-trimethylazanium?
The IUPAC name of [(Z)-[1-ethoxy-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-ylidene]amino]-trimethylazanium (CID 13287395) is [(Z)-[1-ethoxy-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-ylidene]amino]-trimethylazanium.
What is the SMILES notation for [(Z)-[1-ethoxy-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-ylidene]amino]-trimethylazanium?
The canonical SMILES for [(Z)-[1-ethoxy-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-ylidene]amino]-trimethylazanium is CCOC(=O)/C(=N\[N+](C)(C)C)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(Z)-[1-ethoxy-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-ylidene]amino]-trimethylazanium?
The InChIKey is QDKIDWNAXHKLTM-FMQZQXMHSA-N. The full InChI is InChI=1S/C10H15F6N2O2/c1-5-20-8(19)6(17-18(2,3)4)7(9(11,12)13)10(14,15)16/h7H,5H2,1-4H3/q+1/b17-6-.
What are the key properties of [(Z)-[1-ethoxy-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-ylidene]amino]-trimethylazanium?
[(Z)-[1-ethoxy-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-ylidene]amino]-trimethylazanium has a molecular weight of 309.23 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-ethoxy-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-ylidene]amino]-trimethylazanium is sourced from PubChem (CID 13287395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).