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

C13H17F9N3O5S2+ — CID 89314404

IUPACN,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium
SMILESCCCn1c(C)cc(C)[n+]1C.O=C(N(F)F)C(F)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17N2.C4F9NO5S2/c1-5-6-11-9(3)7-8(2)10(11)4;5-2(1(15)14(12)13,20(16,17)3(6,7)8)21(18,19)4(9,10)11/h7H,5-6H2,1-4H3;/q+1;
InChIKeyBMPIWRHHRRRDQC-UHFFFAOYSA-N
MW530.41 g/mol
LogP2.42
Rot. Bonds5

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

N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium (PubChem CID 89314404) has the molecular formula C13H17F9N3O5S2+ and a molecular weight of 530.41 g/mol. Its IUPAC name is N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium.

Molecular Properties

Compound NameN,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium
PubChem CID89314404
Molecular FormulaC13H17F9N3O5S2+
Molecular Weight530.41 g/mol
Exact Mass530.05
IUPAC NameN,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium
SMILESCCCn1c(C)cc(C)[n+]1C.O=C(N(F)F)C(F)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H17N2.C4F9NO5S2/c1-5-6-11-9(3)7-8(2)10(11)4;5-2(1(15)14(12)13,20(16,17)3(6,7)8)21(18,19)4(9,10)11/h7H,5-6H2,1-4H3;/q+1;
InChIKeyBMPIWRHHRRRDQC-UHFFFAOYSA-N
XLogP2.42
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium?
The IUPAC name of N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium (CID 89314404) is N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium.
What is the SMILES notation for N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium?
The canonical SMILES for N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium is CCCn1c(C)cc(C)[n+]1C.O=C(N(F)F)C(F)(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium?
The InChIKey is BMPIWRHHRRRDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2.C4F9NO5S2/c1-5-6-11-9(3)7-8(2)10(11)4;5-2(1(15)14(12)13,20(16,17)3(6,7)8)21(18,19)4(9,10)11/h7H,5-6H2,1-4H3;/q+1;.
What are the key properties of N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium?
N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium has a molecular weight of 530.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trifluoro-2,2-bis(trifluoromethylsulfonyl)acetamide;2,3,5-trimethyl-1-propylpyrazol-2-ium is sourced from PubChem (CID 89314404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).