[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl-trifluoroboranuide

C7H15BF3NO — CID 90313543

IUPAC[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl-trifluoroboranuide
SMILESC[C@@H]1C[NH+](C[B-](F)(F)F)C[C@H](C)O1
InChIInChI=1S/C7H14BF3NO/c1-6-3-12(4-7(2)13-6)5-8(9,10)11/h6-7H,3-5H2,1-2H3/q-1/p+1/t6-,7+
InChIKeyWSLBEHHTHHTULS-KNVOCYPGSA-O
MW197.01 g/mol
LogP0.07
Rot. Bonds2

About [(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl-trifluoroboranuide

[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl-trifluoroboranuide (PubChem CID 90313543) has the molecular formula C7H15BF3NO and a molecular weight of 197.01 g/mol. Its IUPAC name is [(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl-trifluoroboranuide
PubChem CID90313543
Molecular FormulaC7H15BF3NO
Molecular Weight197.01 g/mol
Exact Mass197.12
IUPAC Name[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl-trifluoroboranuide
SMILESC[C@@H]1C[NH+](C[B-](F)(F)F)C[C@H](C)O1
InChIInChI=1S/C7H14BF3NO/c1-6-3-12(4-7(2)13-6)5-8(9,10)11/h6-7H,3-5H2,1-2H3/q-1/p+1/t6-,7+
InChIKeyWSLBEHHTHHTULS-KNVOCYPGSA-O
XLogP0.07
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.01
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl-trifluoroboranuide?
The IUPAC name of [(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl-trifluoroboranuide (CID 90313543) is [(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl-trifluoroboranuide.
What is the SMILES notation for [(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl-trifluoroboranuide?
The canonical SMILES for [(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl-trifluoroboranuide is C[C@@H]1C[NH+](C[B-](F)(F)F)C[C@H](C)O1.
What is the InChIKey of [(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl-trifluoroboranuide?
The InChIKey is WSLBEHHTHHTULS-KNVOCYPGSA-O. The full InChI is InChI=1S/C7H14BF3NO/c1-6-3-12(4-7(2)13-6)5-8(9,10)11/h6-7H,3-5H2,1-2H3/q-1/p+1/t6-,7+.
What are the key properties of [(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl-trifluoroboranuide?
[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl-trifluoroboranuide has a molecular weight of 197.01 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl-trifluoroboranuide is sourced from PubChem (CID 90313543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).