2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate;trimethyl(oxiran-2-ylmethyl)azanium

C9H14F6N2O4S — CID 173032743

IUPAC2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate;trimethyl(oxiran-2-ylmethyl)azanium
SMILESC[N+](C)(C)CC1CO1.O=S(=O)(N=C([O-])C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H14NO.C3HF6NO3S/c1-7(2,3)4-6-5-8-6;4-2(5,6)1(11)10-14(12,13)3(7,8)9/h6H,4-5H2,1-3H3;(H,10,11)/q+1;/p-1
InChIKeyMUKBEWXPHOHEBS-UHFFFAOYSA-M
MW360.28 g/mol
LogP0.25
Rot. Bonds3

About 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate;trimethyl(oxiran-2-ylmethyl)azanium

2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate;trimethyl(oxiran-2-ylmethyl)azanium (PubChem CID 173032743) has the molecular formula C9H14F6N2O4S and a molecular weight of 360.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate;trimethyl(oxiran-2-ylmethyl)azanium.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate;trimethyl(oxiran-2-ylmethyl)azanium
PubChem CID173032743
Molecular FormulaC9H14F6N2O4S
Molecular Weight360.28 g/mol
Exact Mass360.06
IUPAC Name2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate;trimethyl(oxiran-2-ylmethyl)azanium
SMILESC[N+](C)(C)CC1CO1.O=S(=O)(N=C([O-])C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H14NO.C3HF6NO3S/c1-7(2,3)4-6-5-8-6;4-2(5,6)1(11)10-14(12,13)3(7,8)9/h6H,4-5H2,1-3H3;(H,10,11)/q+1;/p-1
InChIKeyMUKBEWXPHOHEBS-UHFFFAOYSA-M
XLogP0.25
TPSA82.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Trifluoromethanesulfonate;trimethyl(oxiran-2-ylmethyl)azanium
CID 23088867
n-Glycidyl-n-methylperfluorobutanesulfonamide
CID 86614459
1,1,1-trifluoro-N-methyl-N-(oxiran-2-ylmethyl)methanesulfonamide
CID 87591845
1,1,2,2,3,3,4,4-octafluoro-N-methyl-N-(oxiran-2-ylmethyl)butane-1-sulfonamide
CID 89120030
2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide;trimethyl(oxiran-2-ylmethyl)azanium
CID 135370149
Bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;trimethyl(oxiran-2-ylmethyl)azanium
CID 140912338
Bis(trifluoromethylsulfonyl)azanide;trimethyl(oxiran-2-ylmethyl)azanium
CID 140912345
Bis(trifluoromethylsulfonyl)azanide;ethyl-dimethyl-(oxiran-2-ylmethyl)azanium
CID 141357939
Bis(trifluoromethylsulfonyl)azanide;triethyl(oxiran-2-ylmethyl)azanium
CID 141471733
Bis(trifluoromethylsulfonyl)azanide;diethyl-methyl-(oxiran-2-ylmethyl)azanium
CID 141624252
Azane;methyl trifluoromethanesulfonate;trimethyl(oxiran-2-ylmethyl)azanium
CID 174501538
azane;bis(trifluoromethylsulfonyl)azanide;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trimethyl(oxiran-2-ylmethyl)azanium
CID 176236493

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate;trimethyl(oxiran-2-ylmethyl)azanium?
The IUPAC name of 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate;trimethyl(oxiran-2-ylmethyl)azanium (CID 173032743) is 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate;trimethyl(oxiran-2-ylmethyl)azanium.
What is the SMILES notation for 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate;trimethyl(oxiran-2-ylmethyl)azanium?
The canonical SMILES for 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate;trimethyl(oxiran-2-ylmethyl)azanium is C[N+](C)(C)CC1CO1.O=S(=O)(N=C([O-])C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate;trimethyl(oxiran-2-ylmethyl)azanium?
The InChIKey is MUKBEWXPHOHEBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H14NO.C3HF6NO3S/c1-7(2,3)4-6-5-8-6;4-2(5,6)1(11)10-14(12,13)3(7,8)9/h6H,4-5H2,1-3H3;(H,10,11)/q+1;/p-1.
What are the key properties of 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate;trimethyl(oxiran-2-ylmethyl)azanium?
2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate;trimethyl(oxiran-2-ylmethyl)azanium has a molecular weight of 360.28 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)ethanimidate;trimethyl(oxiran-2-ylmethyl)azanium is sourced from PubChem (CID 173032743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).