[2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate

C13H24F3NO4S — CID 175626227

IUPAC[2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(C)(C)CCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H24F3NO4S/c1-6-12(4,5)10(18)21-9-11(2,3)7-8-17-22(19,20)13(14,15)16/h17H,6-9H2,1-5H3
InChIKeyYIDKWMKRGRQJIR-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.82
Rot. Bonds8

About [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate

[2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate (PubChem CID 175626227) has the molecular formula C13H24F3NO4S and a molecular weight of 347.40 g/mol. Its IUPAC name is [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
PubChem CID175626227
Molecular FormulaC13H24F3NO4S
Molecular Weight347.40 g/mol
Exact Mass347.14
IUPAC Name[2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(C)(C)CCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H24F3NO4S/c1-6-12(4,5)10(18)21-9-11(2,3)7-8-17-22(19,20)13(14,15)16/h17H,6-9H2,1-5H3
InChIKeyYIDKWMKRGRQJIR-UHFFFAOYSA-N
XLogP2.82
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
The IUPAC name of [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate (CID 175626227) is [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(C)(C)CCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
The InChIKey is YIDKWMKRGRQJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO4S/c1-6-12(4,5)10(18)21-9-11(2,3)7-8-17-22(19,20)13(14,15)16/h17H,6-9H2,1-5H3.
What are the key properties of [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate?
[2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate has a molecular weight of 347.40 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 175626227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).