1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione

C166H108F45NO39 — CID 159378576

IUPAC1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1.COc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccc(C(F)(F)F)cc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccc(F)cc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1cccc(F)c1.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/2C19H11F7O4.3C19H14F4O5.3C18H11F5O4.C17H11F4NO4/c20-17(21,22)12-4-1-10(2-5-12)13(27)6-7-14(28)11-3-8-15-16(9-11)30-19(25,26)18(23,24)29-15;20-17(21,22)12-3-1-2-10(8-12)13(27)5-6-14(28)11-4-7-15-16(9-11)30-19(25,26)18(23,24)29-15;1-26-13-5-2-11(3-6-13)14(24)7-8-15(25)12-4-9-16-17(10-12)28-19(22,23)18(20,21)27-16;1-26-13-4-2-3-11(9-13)14(24)6-7-15(25)12-5-8-16-17(10-12)28-19(22,23)18(20,21)27-16;1-26-15-5-3-2-4-12(15)14(25)8-7-13(24)11-6-9-16-17(10-11)28-19(22,23)18(20,21)27-16;19-12-4-1-10(2-5-12)13(24)6-7-14(25)11-3-8-15-16(9-11)27-18(22,23)17(20,21)26-15;19-12-3-1-2-10(8-12)13(24)5-6-14(25)11-4-7-15-16(9-11)27-18(22,23)17(20,21)26-15;19-12-4-2-1-3-11(12)14(25)7-6-13(24)10-5-8-15-16(9-10)27-18(22,23)17(20,21)26-15;18-16(19)17(20,21)26-15-9-10(4-7-14(15)25-16)12(23)5-6-13(24)11-3-1-2-8-22-11/h1-5,8-9H,6-7H2;1-4,7-9H,5-6H2;2-6,9-10H,7-8H2,1H3;2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3;1-5,8-9H,6-7H2;1-4,7-9H,5-6H2;1-5,8-9H,6-7H2;1-4,7-9H,5-6H2
InChIKeyLKPWJJABXNYUIO-UHFFFAOYSA-N
MW3595.57 g/mol
LogP42.28
Rot. Bonds48

About 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione

1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 159378576) has the molecular formula C166H108F45NO39 and a molecular weight of 3595.57 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID159378576
Molecular FormulaC166H108F45NO39
Molecular Weight3595.57 g/mol
Exact Mass3593.58
IUPAC Name1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1.COc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccc(C(F)(F)F)cc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccc(F)cc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1cccc(F)c1.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OC(F)(F)C(F)(F)O2
InChIInChI=1S/2C19H11F7O4.3C19H14F4O5.3C18H11F5O4.C17H11F4NO4/c20-17(21,22)12-4-1-10(2-5-12)13(27)6-7-14(28)11-3-8-15-16(9-11)30-19(25,26)18(23,24)29-15;20-17(21,22)12-3-1-2-10(8-12)13(27)5-6-14(28)11-4-7-15-16(9-11)30-19(25,26)18(23,24)29-15;1-26-13-5-2-11(3-6-13)14(24)7-8-15(25)12-4-9-16-17(10-12)28-19(22,23)18(20,21)27-16;1-26-13-4-2-3-11(9-13)14(24)6-7-15(25)12-5-8-16-17(10-12)28-19(22,23)18(20,21)27-16;1-26-15-5-3-2-4-12(15)14(25)8-7-13(24)11-6-9-16-17(10-11)28-19(22,23)18(20,21)27-16;19-12-4-1-10(2-5-12)13(24)6-7-14(25)11-3-8-15-16(9-11)27-18(22,23)17(20,21)26-15;19-12-3-1-2-10(8-12)13(24)5-6-14(25)11-4-7-15-16(9-11)27-18(22,23)17(20,21)26-15;19-12-4-2-1-3-11(12)14(25)7-6-13(24)10-5-8-15-16(9-10)27-18(22,23)17(20,21)26-15;18-16(19)17(20,21)26-15-9-10(4-7-14(15)25-16)12(23)5-6-13(24)11-3-1-2-8-22-11/h1-5,8-9H,6-7H2;1-4,7-9H,5-6H2;2-6,9-10H,7-8H2,1H3;2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3;1-5,8-9H,6-7H2;1-4,7-9H,5-6H2;1-5,8-9H,6-7H2;1-4,7-9H,5-6H2
InChIKeyLKPWJJABXNYUIO-UHFFFAOYSA-N
XLogP42.28
TPSA513.98 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds48
Heavy Atoms251
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003595.57
LogP ≤ 542.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione with MolForge

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Related Compounds

1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione
CID 90354402
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]butane-1,4-dione
CID 90354631
Wnt pathway activator 2
CID 56833973
US11028064, Example 20
CID 153429808
1-[5-(2,6-Difluorobenzyl)-2,3-dimethoxyphenyl]-3-(4-methylpyridin-2-yl)propane-1,3-dione
CID 9910278
1-[5-(4-Fluorobenzyl)-2,3-dimethoxy-phenyl]-3-(4-methyl-pyridin-2-yl)propane-1,3-dione
CID 59122012
1-Pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 78322273
1-(3-Methylpyridin-2-yl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363853
1-(3-Fluoropyridin-2-yl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363856
1-(3-Methoxypyridin-2-yl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 90363858
1-(2,2,3,3-Tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]butane-1,4-dione
CID 90363859
1-[2-[[[6-[4-(3,4-dihydro-2H-chromen-6-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione
CID 123290521

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione (CID 159378576) is 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione is COc1ccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1.COc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OC(F)(F)C(F)(F)O3)c1.COc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccc(C(F)(F)F)cc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1ccc(F)cc1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1cccc(C(F)(F)F)c1.O=C(CCC(=O)c1ccc2c(c1)OC(F)(F)C(F)(F)O2)c1cccc(F)c1.O=C(CCC(=O)c1ccccc1F)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.O=C(CCC(=O)c1ccccn1)c1ccc2c(c1)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is LKPWJJABXNYUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H11F7O4.3C19H14F4O5.3C18H11F5O4.C17H11F4NO4/c20-17(21,22)12-4-1-10(2-5-12)13(27)6-7-14(28)11-3-8-15-16(9-11)30-19(25,26)18(23,24)29-15;20-17(21,22)12-3-1-2-10(8-12)13(27)5-6-14(28)11-4-7-15-16(9-11)30-19(25,26)18(23,24)29-15;1-26-13-5-2-11(3-6-13)14(24)7-8-15(25)12-4-9-16-17(10-12)28-19(22,23)18(20,21)27-16;1-26-13-4-2-3-11(9-13)14(24)6-7-15(25)12-5-8-16-17(10-12)28-19(22,23)18(20,21)27-16;1-26-15-5-3-2-4-12(15)14(25)8-7-13(24)11-6-9-16-17(10-11)28-19(22,23)18(20,21)27-16;19-12-4-1-10(2-5-12)13(24)6-7-14(25)11-3-8-15-16(9-11)27-18(22,23)17(20,21)26-15;19-12-3-1-2-10(8-12)13(24)5-6-14(25)11-4-7-15-16(9-11)27-18(22,23)17(20,21)26-15;19-12-4-2-1-3-11(12)14(25)7-6-13(24)10-5-8-15-16(9-10)27-18(22,23)17(20,21)26-15;18-16(19)17(20,21)26-15-9-10(4-7-14(15)25-16)12(23)5-6-13(24)11-3-1-2-8-22-11/h1-5,8-9H,6-7H2;1-4,7-9H,5-6H2;2-6,9-10H,7-8H2,1H3;2-5,8-10H,6-7H2,1H3;2-6,9-10H,7-8H2,1H3;1-5,8-9H,6-7H2;1-4,7-9H,5-6H2;1-5,8-9H,6-7H2;1-4,7-9H,5-6H2.
What are the key properties of 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 3595.57 g/mol, XLogP of 42.28, 48 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-fluorophenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(3-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(4-methoxyphenyl)-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-pyridin-2-yl-4-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione;1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 159378576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).