1-butyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide

C14H13F12N2O7S3+ — CID 161255887

IUPAC1-butyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide
SMILESCCCC[n+]1cccc(S(=O)(=O)C(F)(F)F)c1S(=O)(=O)C(F)(F)F.O=C(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6NO4S2.C3HF6NO3S/c1-2-3-6-18-7-4-5-8(23(19,20)10(12,13)14)9(18)24(21,22)11(15,16)17;4-2(5,6)1(11)10-14(12,13)3(7,8)9/h4-5,7H,2-3,6H2,1H3;(H,10,11)/q+1;
InChIKeyVBXGXQQTSARFSM-UHFFFAOYSA-N
MW645.44 g/mol
LogP2.88
Rot. Bonds6

About 1-butyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide

1-butyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide (PubChem CID 161255887) has the molecular formula C14H13F12N2O7S3+ and a molecular weight of 645.44 g/mol. Its IUPAC name is 1-butyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide.

Molecular Properties

Compound Name1-butyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide
PubChem CID161255887
Molecular FormulaC14H13F12N2O7S3+
Molecular Weight645.44 g/mol
Exact Mass644.97
IUPAC Name1-butyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide
SMILESCCCC[n+]1cccc(S(=O)(=O)C(F)(F)F)c1S(=O)(=O)C(F)(F)F.O=C(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6NO4S2.C3HF6NO3S/c1-2-3-6-18-7-4-5-8(23(19,20)10(12,13)14)9(18)24(21,22)11(15,16)17;4-2(5,6)1(11)10-14(12,13)3(7,8)9/h4-5,7H,2-3,6H2,1H3;(H,10,11)/q+1;
InChIKeyVBXGXQQTSARFSM-UHFFFAOYSA-N
XLogP2.88
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-butyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide?
The IUPAC name of 1-butyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide (CID 161255887) is 1-butyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide.
What is the SMILES notation for 1-butyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide?
The canonical SMILES for 1-butyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide is CCCC[n+]1cccc(S(=O)(=O)C(F)(F)F)c1S(=O)(=O)C(F)(F)F.O=C(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-butyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide?
The InChIKey is VBXGXQQTSARFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6NO4S2.C3HF6NO3S/c1-2-3-6-18-7-4-5-8(23(19,20)10(12,13)14)9(18)24(21,22)11(15,16)17;4-2(5,6)1(11)10-14(12,13)3(7,8)9/h4-5,7H,2-3,6H2,1H3;(H,10,11)/q+1;.
What are the key properties of 1-butyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide?
1-butyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide has a molecular weight of 645.44 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3-bis(trifluoromethylsulfonyl)pyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide is sourced from PubChem (CID 161255887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).