2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

C12H19F6NO5S — CID 134384381

IUPAC2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESCCN(CC)CCCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H19F6NO5S/c1-3-19(4-2)7-5-6-9(20)24-10(11(13,14)15,12(16,17)18)8-25(21,22)23/h3-8H2,1-2H3,(H,21,22,23)
InChIKeyAGJMPRIVTGLHHF-UHFFFAOYSA-N
MW403.34 g/mol
LogP2.40
Rot. Bonds9

About 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid

2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (PubChem CID 134384381) has the molecular formula C12H19F6NO5S and a molecular weight of 403.34 g/mol. Its IUPAC name is 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
PubChem CID134384381
Molecular FormulaC12H19F6NO5S
Molecular Weight403.34 g/mol
Exact Mass403.09
IUPAC Name2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
SMILESCCN(CC)CCCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H19F6NO5S/c1-3-19(4-2)7-5-6-9(20)24-10(11(13,14)15,12(16,17)18)8-25(21,22)23/h3-8H2,1-2H3,(H,21,22,23)
InChIKeyAGJMPRIVTGLHHF-UHFFFAOYSA-N
XLogP2.40
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(Diethylamino)butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89771828
2-[4-(Diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 89771829
3,3,3-Trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384382
3,3,3-Trifluoro-2-(4-morpholin-4-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134384388
2-[4-(Diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate
CID 140854791
3,3,3-Trifluoro-2-(4-piperidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854946
3,3,3-Trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonate
CID 140854996
3,3,3-Trifluoro-2-(4-pyrrolidin-1-ylbutanoyloxy)-2-(trifluoromethyl)propane-1-sulfonic acid
CID 140854997
2-[4-(Diethylamino)butanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 155610360
2-[4-(Diethylamino)butanoyloxy]-1,1-difluoropropane-1-sulfonic acid
CID 159512590

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
The IUPAC name of 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid (CID 134384381) is 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid.
What is the SMILES notation for 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
The canonical SMILES for 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is CCN(CC)CCCC(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
The InChIKey is AGJMPRIVTGLHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F6NO5S/c1-3-19(4-2)7-5-6-9(20)24-10(11(13,14)15,12(16,17)18)8-25(21,22)23/h3-8H2,1-2H3,(H,21,22,23).
What are the key properties of 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid?
2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid has a molecular weight of 403.34 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)butanoyloxy]-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid is sourced from PubChem (CID 134384381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).