4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

C13H16F7NO7S — CID 140614307

IUPAC4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESC=C(C)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)O)(C(=O)NCC)C(F)(F)F
InChIInChI=1S/C13H16F7NO7S/c1-4-21-9(23)11(12(16,17)18,28-8(22)7(2)3)27-6-5-10(14,15)13(19,20)29(24,25)26/h2,4-6H2,1,3H3,(H,21,23)(H,24,25,26)
InChIKeyHQQAREHRTJTWNX-UHFFFAOYSA-N
MW463.32 g/mol
LogP2.02
Rot. Bonds10

About 4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid

4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (PubChem CID 140614307) has the molecular formula C13H16F7NO7S and a molecular weight of 463.32 g/mol. Its IUPAC name is 4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
PubChem CID140614307
Molecular FormulaC13H16F7NO7S
Molecular Weight463.32 g/mol
Exact Mass463.05
IUPAC Name4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESC=C(C)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)O)(C(=O)NCC)C(F)(F)F
InChIInChI=1S/C13H16F7NO7S/c1-4-21-9(23)11(12(16,17)18,28-8(22)7(2)3)27-6-5-10(14,15)13(19,20)29(24,25)26/h2,4-6H2,1,3H3,(H,21,23)(H,24,25,26)
InChIKeyHQQAREHRTJTWNX-UHFFFAOYSA-N
XLogP2.02
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid
CID 140614716
3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
CID 140614382
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate
CID 140614112
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxybutane-1-sulfonic acid
CID 157238380
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropoxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid
CID 140614604
2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
CID 140614477
1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(propylamino)propan-2-yl]oxypentane-1-sulfonate
CID 140614347
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-(4-methylphenoxy)-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid
CID 161290939
5-[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 140613876
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxyhexane-1-sulfonic acid
CID 140614249
4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 140614401
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The IUPAC name of 4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid (CID 140614307) is 4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The canonical SMILES for 4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is C=C(C)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)O)(C(=O)NCC)C(F)(F)F.
What is the InChIKey of 4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The InChIKey is HQQAREHRTJTWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F7NO7S/c1-4-21-9(23)11(12(16,17)18,28-8(22)7(2)3)27-6-5-10(14,15)13(19,20)29(24,25)26/h2,4-6H2,1,3H3,(H,21,23)(H,24,25,26).
What are the key properties of 4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid has a molecular weight of 463.32 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid is sourced from PubChem (CID 140614307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).