N,N-dimethyl-1-phosphanylformamide;ethane;2-(methylamino)-3-oxobutanal;methyl trifluoromethanesulfonate

C12H26F3N2O6PS — CID 90719434

IUPACN,N-dimethyl-1-phosphanylformamide;ethane;2-(methylamino)-3-oxobutanal;methyl trifluoromethanesulfonate
SMILESCC.CN(C)C(=O)P.CNC(C=O)C(C)=O.COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9NO2.C3H8NOP.C2H3F3O3S.C2H6/c1-4(8)5(3-7)6-2;1-4(2)3(5)6;1-8-9(6,7)2(3,4)5;1-2/h3,5-6H,1-2H3;6H2,1-2H3;1H3;1-2H3
InChIKeyOZQGXMOTTMTGPM-UHFFFAOYSA-N
MW414.38 g/mol
LogP1.41
Rot. Bonds4

About N,N-dimethyl-1-phosphanylformamide;ethane;2-(methylamino)-3-oxobutanal;methyl trifluoromethanesulfonate

N,N-dimethyl-1-phosphanylformamide;ethane;2-(methylamino)-3-oxobutanal;methyl trifluoromethanesulfonate (PubChem CID 90719434) has the molecular formula C12H26F3N2O6PS and a molecular weight of 414.38 g/mol. Its IUPAC name is N,N-dimethyl-1-phosphanylformamide;ethane;2-(methylamino)-3-oxobutanal;methyl trifluoromethanesulfonate.

Molecular Properties

Compound NameN,N-dimethyl-1-phosphanylformamide;ethane;2-(methylamino)-3-oxobutanal;methyl trifluoromethanesulfonate
PubChem CID90719434
Molecular FormulaC12H26F3N2O6PS
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC NameN,N-dimethyl-1-phosphanylformamide;ethane;2-(methylamino)-3-oxobutanal;methyl trifluoromethanesulfonate
SMILESCC.CN(C)C(=O)P.CNC(C=O)C(C)=O.COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H9NO2.C3H8NOP.C2H3F3O3S.C2H6/c1-4(8)5(3-7)6-2;1-4(2)3(5)6;1-8-9(6,7)2(3,4)5;1-2/h3,5-6H,1-2H3;6H2,1-2H3;1H3;1-2H3
InChIKeyOZQGXMOTTMTGPM-UHFFFAOYSA-N
XLogP1.41
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-phosphanylformamide;ethane;2-(methylamino)-3-oxobutanal;methyl trifluoromethanesulfonate?
The IUPAC name of N,N-dimethyl-1-phosphanylformamide;ethane;2-(methylamino)-3-oxobutanal;methyl trifluoromethanesulfonate (CID 90719434) is N,N-dimethyl-1-phosphanylformamide;ethane;2-(methylamino)-3-oxobutanal;methyl trifluoromethanesulfonate.
What is the SMILES notation for N,N-dimethyl-1-phosphanylformamide;ethane;2-(methylamino)-3-oxobutanal;methyl trifluoromethanesulfonate?
The canonical SMILES for N,N-dimethyl-1-phosphanylformamide;ethane;2-(methylamino)-3-oxobutanal;methyl trifluoromethanesulfonate is CC.CN(C)C(=O)P.CNC(C=O)C(C)=O.COS(=O)(=O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-1-phosphanylformamide;ethane;2-(methylamino)-3-oxobutanal;methyl trifluoromethanesulfonate?
The InChIKey is OZQGXMOTTMTGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2.C3H8NOP.C2H3F3O3S.C2H6/c1-4(8)5(3-7)6-2;1-4(2)3(5)6;1-8-9(6,7)2(3,4)5;1-2/h3,5-6H,1-2H3;6H2,1-2H3;1H3;1-2H3.
What are the key properties of N,N-dimethyl-1-phosphanylformamide;ethane;2-(methylamino)-3-oxobutanal;methyl trifluoromethanesulfonate?
N,N-dimethyl-1-phosphanylformamide;ethane;2-(methylamino)-3-oxobutanal;methyl trifluoromethanesulfonate has a molecular weight of 414.38 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-phosphanylformamide;ethane;2-(methylamino)-3-oxobutanal;methyl trifluoromethanesulfonate is sourced from PubChem (CID 90719434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).