trifluoro-[(E)-6-methoxy-6-oxohex-1-enyl]boranuide

C7H11BF3O2- — CID 11770373

IUPACtrifluoro-[(E)-6-methoxy-6-oxohex-1-enyl]boranuide
SMILESCOC(=O)CCC/C=C/[B-](F)(F)F
InChIInChI=1S/C7H11BF3O2/c1-13-7(12)5-3-2-4-6-8(9,10)11/h4,6H,2-3,5H2,1H3/q-1/b6-4+
InChIKeyMLCCXUPYLKDOIF-GQCTYLIASA-N
MW194.97 g/mol
LogP2.27
Rot. Bonds5

About trifluoro-[(E)-6-methoxy-6-oxohex-1-enyl]boranuide

trifluoro-[(E)-6-methoxy-6-oxohex-1-enyl]boranuide (PubChem CID 11770373) has the molecular formula C7H11BF3O2- and a molecular weight of 194.97 g/mol. Its IUPAC name is trifluoro-[(E)-6-methoxy-6-oxohex-1-enyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(E)-6-methoxy-6-oxohex-1-enyl]boranuide
PubChem CID11770373
Molecular FormulaC7H11BF3O2-
Molecular Weight194.97 g/mol
Exact Mass195.08
IUPAC Nametrifluoro-[(E)-6-methoxy-6-oxohex-1-enyl]boranuide
SMILESCOC(=O)CCC/C=C/[B-](F)(F)F
InChIInChI=1S/C7H11BF3O2/c1-13-7(12)5-3-2-4-6-8(9,10)11/h4,6H,2-3,5H2,1H3/q-1/b6-4+
InChIKeyMLCCXUPYLKDOIF-GQCTYLIASA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.97
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoro-[(E)-6-methoxy-6-oxohex-1-enyl]boranuide?
The IUPAC name of trifluoro-[(E)-6-methoxy-6-oxohex-1-enyl]boranuide (CID 11770373) is trifluoro-[(E)-6-methoxy-6-oxohex-1-enyl]boranuide.
What is the SMILES notation for trifluoro-[(E)-6-methoxy-6-oxohex-1-enyl]boranuide?
The canonical SMILES for trifluoro-[(E)-6-methoxy-6-oxohex-1-enyl]boranuide is COC(=O)CCC/C=C/[B-](F)(F)F.
What is the InChIKey of trifluoro-[(E)-6-methoxy-6-oxohex-1-enyl]boranuide?
The InChIKey is MLCCXUPYLKDOIF-GQCTYLIASA-N. The full InChI is InChI=1S/C7H11BF3O2/c1-13-7(12)5-3-2-4-6-8(9,10)11/h4,6H,2-3,5H2,1H3/q-1/b6-4+.
What are the key properties of trifluoro-[(E)-6-methoxy-6-oxohex-1-enyl]boranuide?
trifluoro-[(E)-6-methoxy-6-oxohex-1-enyl]boranuide has a molecular weight of 194.97 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(E)-6-methoxy-6-oxohex-1-enyl]boranuide is sourced from PubChem (CID 11770373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).