4-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

C17H14F8NO7S- — CID 140614207

About 4-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

4-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (PubChem CID 140614207) has the molecular formula C17H14F8NO7S- and a molecular weight of 528.35 g/mol. Its IUPAC name is 4-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
• PubChem CID: 140614207
• Molecular Formula: C17H14F8NO7S-
• Molecular Weight: 528.35 g/mol
• Exact Mass: 528.04
• IUPAC Name: 4-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
• SMILES: C=C(F)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)NCc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C17H15F8NO7S/c1-10(18)12(27)33-15(16(21,22)23,13(28)26-9-11-5-3-2-4-6-11)32-8-7-14(19,20)17(24,25)34(29,30)31/h2-6H,1,7-9H2,(H,26,28)(H,29,30,31)/p-1
• InChIKey: RFGQCNDZLIVZGN-UHFFFAOYSA-M
• XLogP: 2.77
• TPSA: 121.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.35
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

The IUPAC name of 4-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (CID 140614207) is 4-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.

What is the SMILES notation for 4-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

The canonical SMILES for 4-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is C=C(F)C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)NCc1ccccc1)C(F)(F)F.

What is the InChIKey of 4-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

The InChIKey is RFGQCNDZLIVZGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15F8NO7S/c1-10(18)12(27)33-15(16(21,22)23,13(28)26-9-11-5-3-2-4-6-11)32-8-7-14(19,20)17(24,25)34(29,30)31/h2-6H,1,7-9H2,(H,26,28)(H,29,30,31)/p-1.

What are the key properties of 4-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

4-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate has a molecular weight of 528.35 g/mol, XLogP of 2.77, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is sourced from PubChem (CID 140614207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).