[1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate

C12H8F5NO5S — CID 175863865

IUPAC[1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate
SMILES[2H]C([2H])(OS(=O)(=O)C(F)(F)F)C(F)(F)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H8F5NO5S/c13-11(14,6-23-24(21,22)12(15,16)17)5-18-9(19)7-3-1-2-4-8(7)10(18)20/h1-4H,5-6H2/i6D2
InChIKeyXKWYEAUUECRUAE-NCYHJHSESA-N
MW375.27 g/mol
LogP1.78
Rot. Bonds5

About [1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate

[1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate (PubChem CID 175863865) has the molecular formula C12H8F5NO5S and a molecular weight of 375.27 g/mol. Its IUPAC name is [1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate
PubChem CID175863865
Molecular FormulaC12H8F5NO5S
Molecular Weight375.27 g/mol
Exact Mass375.02
IUPAC Name[1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate
SMILES[2H]C([2H])(OS(=O)(=O)C(F)(F)F)C(F)(F)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H8F5NO5S/c13-11(14,6-23-24(21,22)12(15,16)17)5-18-9(19)7-3-1-2-4-8(7)10(18)20/h1-4H,5-6H2/i6D2
InChIKeyXKWYEAUUECRUAE-NCYHJHSESA-N
XLogP1.78
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-[3,3,3-trifluoro-2-phenyl-2-(trifluoromethyl)propyl]isoindole-1,3-dione
CID 87759453
[(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate
CID 10020821
2-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 67383644
2-(1,3-dioxonaphtho[2,3-f]isoindol-2-yl)ethyl trifluoromethanesulfonate
CID 14963590
2-(2-hydroxy-2-methylpropyl)isoindole-1,3-dione
CID 15205735
2-(4,4,4-trifluoro-2-hydroxy-2-methylbutyl)isoindole-1,3-dione
CID 164683727
ethane;2,2,2-trifluoroethanamine;2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 164901575
(1-methylidene-3-oxoisoindol-2-yl) trifluoromethanesulfonate
CID 21136372
2-(3-amino-2,2-difluoropropyl)-3-methylideneisoindol-1-one
CID 114384578
(3-oxo-1a,7b-dihydrooxireno[2,3-c]isoquinolin-2-yl) trifluoromethanesulfonate
CID 162609330
2-[4-(benzenesulfonyl)-3,4,4-trifluorobut-2-enyl]isoindole-1,3-dione
CID 175209910
2-(2-diethoxyphosphoryl-2,2-difluoroethyl)isoindole-1,3-dione
CID 86606190

Frequently Asked Questions

What is the IUPAC name of [1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate?
The IUPAC name of [1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate (CID 175863865) is [1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate.
What is the SMILES notation for [1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate?
The canonical SMILES for [1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate is [2H]C([2H])(OS(=O)(=O)C(F)(F)F)C(F)(F)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate?
The InChIKey is XKWYEAUUECRUAE-NCYHJHSESA-N. The full InChI is InChI=1S/C12H8F5NO5S/c13-11(14,6-23-24(21,22)12(15,16)17)5-18-9(19)7-3-1-2-4-8(7)10(18)20/h1-4H,5-6H2/i6D2.
What are the key properties of [1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate?
[1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate has a molecular weight of 375.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dideuterio-3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl] trifluoromethanesulfonate is sourced from PubChem (CID 175863865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).