2-[3-(dibutylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(diethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate;2-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate

C99H112F56N7O49S7-7 — CID 157150306

IUPAC2-[3-(dibutylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(diethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate;2-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate
SMILESC=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(C(C)C)C(C)C)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(C)C)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CC)C(C)C)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CC)CC)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CCC)CCC)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CCCC)CCCC)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H23F8NO7S.2C15H19F8NO7S.C14H15F8NO7S.C14H17F8NO7S.C13H15F8NO7S.C11H11F8NO7S/c1-4-6-8-26(9-7-5-2)13(28)15(17(23,24)25,32-10-14(18,19)34(29,30)31)33-12(27)11(3)16(20,21)22;1-7(2)24(8(3)4)11(26)13(15(21,22)23,30-6-12(16,17)32(27,28)29)31-10(25)9(5)14(18,19)20;1-4-6-24(7-5-2)11(26)13(15(21,22)23,30-8-12(16,17)32(27,28)29)31-10(25)9(3)14(18,19)20;1-8(13(17,18)19)9(24)30-12(14(20,21)22,10(25)23-5-3-2-4-6-23)29-7-11(15,16)31(26,27)28;1-5-23(7(2)3)10(25)12(14(20,21)22,29-6-11(15,16)31(26,27)28)30-9(24)8(4)13(17,18)19;1-4-22(5-2)9(24)11(13(19,20)21,28-6-10(14,15)30(25,26)27)29-8(23)7(3)12(16,17)18;1-5(10(14,15)16)6(21)27-9(11(17,18)19,7(22)20(2)3)26-4-8(12,13)28(23,24)25/h3-10H2,1-2H3,(H,29,30,31);7-8H,5-6H2,1-4H3,(H,27,28,29);3-8H2,1-2H3,(H,27,28,29);1-7H2,(H,26,27,28);7H,4-6H2,1-3H3,(H,26,27,28);3-6H2,1-2H3,(H,25,26,27);1,4H2,2-3H3,(H,23,24,25)/p-7
InChIKeyALEHEJKXBCBFFX-UHFFFAOYSA-G
MW3472.34 g/mol
LogP16.38
Rot. Bonds65

About 2-[3-(dibutylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(diethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate;2-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate

2-[3-(dibutylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(diethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate;2-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate (PubChem CID 157150306) has the molecular formula C99H112F56N7O49S7-7 and a molecular weight of 3472.34 g/mol. Its IUPAC name is 2-[3-(dibutylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(diethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate;2-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[3-(dibutylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(diethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate;2-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate
PubChem CID157150306
Molecular FormulaC99H112F56N7O49S7-7
Molecular Weight3472.34 g/mol
Exact Mass3470.37
IUPAC Name2-[3-(dibutylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(diethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate;2-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate
SMILESC=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(C(C)C)C(C)C)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(C)C)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CC)C(C)C)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CC)CC)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CCC)CCC)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CCCC)CCCC)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H23F8NO7S.2C15H19F8NO7S.C14H15F8NO7S.C14H17F8NO7S.C13H15F8NO7S.C11H11F8NO7S/c1-4-6-8-26(9-7-5-2)13(28)15(17(23,24)25,32-10-14(18,19)34(29,30)31)33-12(27)11(3)16(20,21)22;1-7(2)24(8(3)4)11(26)13(15(21,22)23,30-6-12(16,17)32(27,28)29)31-10(25)9(5)14(18,19)20;1-4-6-24(7-5-2)11(26)13(15(21,22)23,30-8-12(16,17)32(27,28)29)31-10(25)9(3)14(18,19)20;1-8(13(17,18)19)9(24)30-12(14(20,21)22,10(25)23-5-3-2-4-6-23)29-7-11(15,16)31(26,27)28;1-5-23(7(2)3)10(25)12(14(20,21)22,29-6-11(15,16)31(26,27)28)30-9(24)8(4)13(17,18)19;1-4-22(5-2)9(24)11(13(19,20)21,28-6-10(14,15)30(25,26)27)29-8(23)7(3)12(16,17)18;1-5(10(14,15)16)6(21)27-9(11(17,18)19,7(22)20(2)3)26-4-8(12,13)28(23,24)25/h3-10H2,1-2H3,(H,29,30,31);7-8H,5-6H2,1-4H3,(H,27,28,29);3-8H2,1-2H3,(H,27,28,29);1-7H2,(H,26,27,28);7H,4-6H2,1-3H3,(H,26,27,28);3-6H2,1-2H3,(H,25,26,27);1,4H2,2-3H3,(H,23,24,25)/p-7
InChIKeyALEHEJKXBCBFFX-UHFFFAOYSA-G
XLogP16.38
TPSA791.28 Ų
H-Bond Donors
H-Bond Acceptors49
Rotatable Bonds65
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003472.34
LogP ≤ 516.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Analyze 2-[3-(dibutylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(diethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate;2-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dibutylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(diethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate;2-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[3-(dibutylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(diethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate;2-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate (CID 157150306) is 2-[3-(dibutylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(diethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate;2-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[3-(dibutylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(diethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate;2-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[3-(dibutylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(diethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate;2-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate is C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(C(C)C)C(C)C)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(C)C)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CC)C(C)C)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CC)CC)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CCC)CCC)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N(CCCC)CCCC)C(F)(F)F)C(F)(F)F.C=C(C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[3-(dibutylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(diethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate;2-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is ALEHEJKXBCBFFX-UHFFFAOYSA-G. The full InChI is InChI=1S/C17H23F8NO7S.2C15H19F8NO7S.C14H15F8NO7S.C14H17F8NO7S.C13H15F8NO7S.C11H11F8NO7S/c1-4-6-8-26(9-7-5-2)13(28)15(17(23,24)25,32-10-14(18,19)34(29,30)31)33-12(27)11(3)16(20,21)22;1-7(2)24(8(3)4)11(26)13(15(21,22)23,30-6-12(16,17)32(27,28)29)31-10(25)9(5)14(18,19)20;1-4-6-24(7-5-2)11(26)13(15(21,22)23,30-8-12(16,17)32(27,28)29)31-10(25)9(3)14(18,19)20;1-8(13(17,18)19)9(24)30-12(14(20,21)22,10(25)23-5-3-2-4-6-23)29-7-11(15,16)31(26,27)28;1-5-23(7(2)3)10(25)12(14(20,21)22,29-6-11(15,16)31(26,27)28)30-9(24)8(4)13(17,18)19;1-4-22(5-2)9(24)11(13(19,20)21,28-6-10(14,15)30(25,26)27)29-8(23)7(3)12(16,17)18;1-5(10(14,15)16)6(21)27-9(11(17,18)19,7(22)20(2)3)26-4-8(12,13)28(23,24)25/h3-10H2,1-2H3,(H,29,30,31);7-8H,5-6H2,1-4H3,(H,27,28,29);3-8H2,1-2H3,(H,27,28,29);1-7H2,(H,26,27,28);7H,4-6H2,1-3H3,(H,26,27,28);3-6H2,1-2H3,(H,25,26,27);1,4H2,2-3H3,(H,23,24,25)/p-7.
What are the key properties of 2-[3-(dibutylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(diethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate;2-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate?
2-[3-(dibutylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(diethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate;2-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 3472.34 g/mol, XLogP of 16.38, 65 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dibutylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(diethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;1,1-difluoro-2-[1,1,1-trifluoro-3-oxo-3-piperidin-1-yl-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxyethanesulfonate;2-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[di(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate;2-[3-[ethyl(propan-2-yl)amino]-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 157150306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).