(2,2,2-trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate

C7H7F6NO5S — CID 87783256

IUPAC(2,2,2-trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate
SMILESO=C(CCCNS(=O)(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C7H7F6NO5S/c8-6(9,10)5(16)19-4(15)2-1-3-14-20(17,18)7(11,12)13/h14H,1-3H2
InChIKeyCZBSFOBRCSJXLU-UHFFFAOYSA-N
MW331.19 g/mol
LogP0.84
Rot. Bonds5

About (2,2,2-trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate

(2,2,2-trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate (PubChem CID 87783256) has the molecular formula C7H7F6NO5S and a molecular weight of 331.19 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate
PubChem CID87783256
Molecular FormulaC7H7F6NO5S
Molecular Weight331.19 g/mol
Exact Mass330.99
IUPAC Name(2,2,2-trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate
SMILESO=C(CCCNS(=O)(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C7H7F6NO5S/c8-6(9,10)5(16)19-4(15)2-1-3-14-20(17,18)7(11,12)13/h14H,1-3H2
InChIKeyCZBSFOBRCSJXLU-UHFFFAOYSA-N
XLogP0.84
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate (CID 87783256) is (2,2,2-trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate is O=C(CCCNS(=O)(=O)C(F)(F)F)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate?
The InChIKey is CZBSFOBRCSJXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F6NO5S/c8-6(9,10)5(16)19-4(15)2-1-3-14-20(17,18)7(11,12)13/h14H,1-3H2.
What are the key properties of (2,2,2-trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate?
(2,2,2-trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate has a molecular weight of 331.19 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-(trifluoromethylsulfonylamino)butanoate is sourced from PubChem (CID 87783256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).