2-ethyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid

C11H20F3NO4S — CID 83067885

IUPAC2-ethyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid
SMILESCCC(CC)(CNS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H20F3NO4S/c1-3-10(4-2,9(16)17)8-15-20(18,19)7-5-6-11(12,13)14/h15H,3-8H2,1-2H3,(H,16,17)
InChIKeySEMUIHGWVHXBOZ-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.14
Rot. Bonds9

About 2-ethyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid

2-ethyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid (PubChem CID 83067885) has the molecular formula C11H20F3NO4S and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-ethyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid
PubChem CID83067885
Molecular FormulaC11H20F3NO4S
Molecular Weight319.35 g/mol
Exact Mass319.11
IUPAC Name2-ethyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid
SMILESCCC(CC)(CNS(=O)(=O)CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H20F3NO4S/c1-3-10(4-2,9(16)17)8-15-20(18,19)7-5-6-11(12,13)14/h15H,3-8H2,1-2H3,(H,16,17)
InChIKeySEMUIHGWVHXBOZ-UHFFFAOYSA-N
XLogP2.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid (CID 83067885) is 2-ethyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid is CCC(CC)(CNS(=O)(=O)CCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid?
The InChIKey is SEMUIHGWVHXBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO4S/c1-3-10(4-2,9(16)17)8-15-20(18,19)7-5-6-11(12,13)14/h15H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-ethyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid?
2-ethyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid has a molecular weight of 319.35 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(4,4,4-trifluorobutylsulfonylamino)methyl]butanoic acid is sourced from PubChem (CID 83067885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).