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

C15H12F6NO7S- — CID 140613868

IUPAC2-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
SMILESC=C(F)C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H13F6NO7S/c1-9(16)11(23)29-14(15(19,20)21,28-8-13(17,18)30(25,26)27)12(24)22-7-10-5-3-2-4-6-10/h2-6H,1,7-8H2,(H,22,24)(H,25,26,27)/p-1
InChIKeyVKHWJZYHQXODPS-UHFFFAOYSA-M
MW464.32 g/mol
LogP1.74
Rot. Bonds9

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

2-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate (PubChem CID 140613868) has the molecular formula C15H12F6NO7S- and a molecular weight of 464.32 g/mol. Its IUPAC name is 2-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
PubChem CID140613868
Molecular FormulaC15H12F6NO7S-
Molecular Weight464.32 g/mol
Exact Mass464.02
IUPAC Name2-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
SMILESC=C(F)C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C15H13F6NO7S/c1-9(16)11(23)29-14(15(19,20)21,28-8-13(17,18)30(25,26)27)12(24)22-7-10-5-3-2-4-6-10/h2-6H,1,7-8H2,(H,22,24)(H,25,26,27)/p-1
InChIKeyVKHWJZYHQXODPS-UHFFFAOYSA-M
XLogP1.74
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate (CID 140613868) is 2-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate is C=C(F)C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)NCc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is VKHWJZYHQXODPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13F6NO7S/c1-9(16)11(23)29-14(15(19,20)21,28-8-13(17,18)30(25,26)27)12(24)22-7-10-5-3-2-4-6-10/h2-6H,1,7-8H2,(H,22,24)(H,25,26,27)/p-1.
What are the key properties of 2-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate?
2-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 464.32 g/mol, XLogP of 1.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 140613868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).