(1-methoxy-3-methyl-1-oxobutan-2-ylidene)-(2,2,2-trifluoroethylidene)azanium

C8H11F3NO2+ — CID 162612458

IUPAC(1-methoxy-3-methyl-1-oxobutan-2-ylidene)-(2,2,2-trifluoroethylidene)azanium
SMILESCOC(=O)C(=[N+]=CC(F)(F)F)C(C)C
InChIInChI=1S/C8H11F3NO2/c1-5(2)6(7(13)14-3)12-4-8(9,10)11/h4-5H,1-3H3/q+1
InChIKeyNSGROUUGMJZEGW-UHFFFAOYSA-N
MW210.17 g/mol
LogP0.96
Rot. Bonds2

About (1-methoxy-3-methyl-1-oxobutan-2-ylidene)-(2,2,2-trifluoroethylidene)azanium

(1-methoxy-3-methyl-1-oxobutan-2-ylidene)-(2,2,2-trifluoroethylidene)azanium (PubChem CID 162612458) has the molecular formula C8H11F3NO2+ and a molecular weight of 210.17 g/mol. Its IUPAC name is (1-methoxy-3-methyl-1-oxobutan-2-ylidene)-(2,2,2-trifluoroethylidene)azanium.

Molecular Properties

Compound Name(1-methoxy-3-methyl-1-oxobutan-2-ylidene)-(2,2,2-trifluoroethylidene)azanium
PubChem CID162612458
Molecular FormulaC8H11F3NO2+
Molecular Weight210.17 g/mol
Exact Mass210.07
IUPAC Name(1-methoxy-3-methyl-1-oxobutan-2-ylidene)-(2,2,2-trifluoroethylidene)azanium
SMILESCOC(=O)C(=[N+]=CC(F)(F)F)C(C)C
InChIInChI=1S/C8H11F3NO2/c1-5(2)6(7(13)14-3)12-4-8(9,10)11/h4-5H,1-3H3/q+1
InChIKeyNSGROUUGMJZEGW-UHFFFAOYSA-N
XLogP0.96
TPSA40.40 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.17
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methoxy-3-methyl-1-oxobutan-2-ylidene)-(2,2,2-trifluoroethylidene)azanium?
The IUPAC name of (1-methoxy-3-methyl-1-oxobutan-2-ylidene)-(2,2,2-trifluoroethylidene)azanium (CID 162612458) is (1-methoxy-3-methyl-1-oxobutan-2-ylidene)-(2,2,2-trifluoroethylidene)azanium.
What is the SMILES notation for (1-methoxy-3-methyl-1-oxobutan-2-ylidene)-(2,2,2-trifluoroethylidene)azanium?
The canonical SMILES for (1-methoxy-3-methyl-1-oxobutan-2-ylidene)-(2,2,2-trifluoroethylidene)azanium is COC(=O)C(=[N+]=CC(F)(F)F)C(C)C.
What is the InChIKey of (1-methoxy-3-methyl-1-oxobutan-2-ylidene)-(2,2,2-trifluoroethylidene)azanium?
The InChIKey is NSGROUUGMJZEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3NO2/c1-5(2)6(7(13)14-3)12-4-8(9,10)11/h4-5H,1-3H3/q+1.
What are the key properties of (1-methoxy-3-methyl-1-oxobutan-2-ylidene)-(2,2,2-trifluoroethylidene)azanium?
(1-methoxy-3-methyl-1-oxobutan-2-ylidene)-(2,2,2-trifluoroethylidene)azanium has a molecular weight of 210.17 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-3-methyl-1-oxobutan-2-ylidene)-(2,2,2-trifluoroethylidene)azanium is sourced from PubChem (CID 162612458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).