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

C9H15F6N2O4S+ — CID 135370149

IUPAC2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide;trimethyl(oxiran-2-ylmethyl)azanium
SMILESC[N+](C)(C)CC1CO1.O=C(NS(=O)(=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;
InChIKeyMUKBEWXPHOHEBS-UHFFFAOYSA-N
MW361.28 g/mol
LogP0.61
Rot. Bonds3

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

2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide;trimethyl(oxiran-2-ylmethyl)azanium (PubChem CID 135370149) has the molecular formula C9H15F6N2O4S+ and a molecular weight of 361.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide;trimethyl(oxiran-2-ylmethyl)azanium.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide;trimethyl(oxiran-2-ylmethyl)azanium
PubChem CID135370149
Molecular FormulaC9H15F6N2O4S+
Molecular Weight361.28 g/mol
Exact Mass361.07
IUPAC Name2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide;trimethyl(oxiran-2-ylmethyl)azanium
SMILESC[N+](C)(C)CC1CO1.O=C(NS(=O)(=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;
InChIKeyMUKBEWXPHOHEBS-UHFFFAOYSA-N
XLogP0.61
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide;trimethyl(oxiran-2-ylmethyl)azanium?
The IUPAC name of 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide;trimethyl(oxiran-2-ylmethyl)azanium (CID 135370149) is 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide;trimethyl(oxiran-2-ylmethyl)azanium.
What is the SMILES notation for 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide;trimethyl(oxiran-2-ylmethyl)azanium?
The canonical SMILES for 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide;trimethyl(oxiran-2-ylmethyl)azanium is C[N+](C)(C)CC1CO1.O=C(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide;trimethyl(oxiran-2-ylmethyl)azanium?
The InChIKey is MUKBEWXPHOHEBS-UHFFFAOYSA-N. 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;.
What are the key properties of 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide;trimethyl(oxiran-2-ylmethyl)azanium?
2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide;trimethyl(oxiran-2-ylmethyl)azanium has a molecular weight of 361.28 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide;trimethyl(oxiran-2-ylmethyl)azanium is sourced from PubChem (CID 135370149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).