2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium

C13H17F9N3O5S2+ — CID 87456509

IUPAC2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium
SMILESCCCn1c(C)cc(C)[n+]1C.O=C(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H17N2.C4F9NO5S2/c1-5-6-11-9(3)7-8(2)10(11)4;5-2(6,7)1(15)14(20(16,17)3(8,9)10)21(18,19)4(11,12)13/h7H,5-6H2,1-4H3;/q+1;
InChIKeyZSRKFJQCTIZQQA-UHFFFAOYSA-N
MW530.41 g/mol
LogP2.42
Rot. Bonds4

About 2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium

2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium (PubChem CID 87456509) has the molecular formula C13H17F9N3O5S2+ and a molecular weight of 530.41 g/mol. Its IUPAC name is 2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium.

Molecular Properties

Compound Name2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium
PubChem CID87456509
Molecular FormulaC13H17F9N3O5S2+
Molecular Weight530.41 g/mol
Exact Mass530.05
IUPAC Name2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium
SMILESCCCn1c(C)cc(C)[n+]1C.O=C(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H17N2.C4F9NO5S2/c1-5-6-11-9(3)7-8(2)10(11)4;5-2(6,7)1(15)14(20(16,17)3(8,9)10)21(18,19)4(11,12)13/h7H,5-6H2,1-4H3;/q+1;
InChIKeyZSRKFJQCTIZQQA-UHFFFAOYSA-N
XLogP2.42
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium?
The IUPAC name of 2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium (CID 87456509) is 2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium.
What is the SMILES notation for 2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium?
The canonical SMILES for 2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium is CCCn1c(C)cc(C)[n+]1C.O=C(N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium?
The InChIKey is ZSRKFJQCTIZQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2.C4F9NO5S2/c1-5-6-11-9(3)7-8(2)10(11)4;5-2(6,7)1(15)14(20(16,17)3(8,9)10)21(18,19)4(11,12)13/h7H,5-6H2,1-4H3;/q+1;.
What are the key properties of 2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium?
2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium has a molecular weight of 530.41 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N,N-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium is sourced from PubChem (CID 87456509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).