3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid

C8H11F6NO4S — CID 83068479

IUPAC3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
SMILESCC(NS(=O)(=O)CCCC(F)(F)F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H11F6NO4S/c1-6(5(16)17,8(12,13)14)15-20(18,19)4-2-3-7(9,10)11/h15H,2-4H2,1H3,(H,16,17)
InChIKeyIUQBZXMJDRLRME-UHFFFAOYSA-N
MW331.23 g/mol
LogP1.65
Rot. Bonds6

About 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid (PubChem CID 83068479) has the molecular formula C8H11F6NO4S and a molecular weight of 331.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
PubChem CID83068479
Molecular FormulaC8H11F6NO4S
Molecular Weight331.23 g/mol
Exact Mass331.03
IUPAC Name3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid
SMILESCC(NS(=O)(=O)CCCC(F)(F)F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H11F6NO4S/c1-6(5(16)17,8(12,13)14)15-20(18,19)4-2-3-7(9,10)11/h15H,2-4H2,1H3,(H,16,17)
InChIKeyIUQBZXMJDRLRME-UHFFFAOYSA-N
XLogP1.65
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.23
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid (CID 83068479) is 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid is CC(NS(=O)(=O)CCCC(F)(F)F)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
The InChIKey is IUQBZXMJDRLRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F6NO4S/c1-6(5(16)17,8(12,13)14)15-20(18,19)4-2-3-7(9,10)11/h15H,2-4H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid has a molecular weight of 331.23 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(4,4,4-trifluorobutylsulfonylamino)propanoic acid is sourced from PubChem (CID 83068479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).