4,4,4-trifluoro-N-(2-methylbut-3-yn-2-yl)butane-1-sulfonamide

C9H14F3NO2S — CID 83060147

IUPAC4,4,4-trifluoro-N-(2-methylbut-3-yn-2-yl)butane-1-sulfonamide
SMILESC#CC(C)(C)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H14F3NO2S/c1-4-8(2,3)13-16(14,15)7-5-6-9(10,11)12/h1,13H,5-7H2,2-3H3
InChIKeyJXWHMKRIFLCQDE-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.66
Rot. Bonds5

About 4,4,4-trifluoro-N-(2-methylbut-3-yn-2-yl)butane-1-sulfonamide

4,4,4-trifluoro-N-(2-methylbut-3-yn-2-yl)butane-1-sulfonamide (PubChem CID 83060147) has the molecular formula C9H14F3NO2S and a molecular weight of 257.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(2-methylbut-3-yn-2-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(2-methylbut-3-yn-2-yl)butane-1-sulfonamide
PubChem CID83060147
Molecular FormulaC9H14F3NO2S
Molecular Weight257.28 g/mol
Exact Mass257.07
IUPAC Name4,4,4-trifluoro-N-(2-methylbut-3-yn-2-yl)butane-1-sulfonamide
SMILESC#CC(C)(C)NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C9H14F3NO2S/c1-4-8(2,3)13-16(14,15)7-5-6-9(10,11)12/h1,13H,5-7H2,2-3H3
InChIKeyJXWHMKRIFLCQDE-UHFFFAOYSA-N
XLogP1.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(2-methylbut-3-yn-2-yl)butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-(2-methylbut-3-yn-2-yl)butane-1-sulfonamide (CID 83060147) is 4,4,4-trifluoro-N-(2-methylbut-3-yn-2-yl)butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(2-methylbut-3-yn-2-yl)butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-(2-methylbut-3-yn-2-yl)butane-1-sulfonamide is C#CC(C)(C)NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-(2-methylbut-3-yn-2-yl)butane-1-sulfonamide?
The InChIKey is JXWHMKRIFLCQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S/c1-4-8(2,3)13-16(14,15)7-5-6-9(10,11)12/h1,13H,5-7H2,2-3H3.
What are the key properties of 4,4,4-trifluoro-N-(2-methylbut-3-yn-2-yl)butane-1-sulfonamide?
4,4,4-trifluoro-N-(2-methylbut-3-yn-2-yl)butane-1-sulfonamide has a molecular weight of 257.28 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(2-methylbut-3-yn-2-yl)butane-1-sulfonamide is sourced from PubChem (CID 83060147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).