1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);toluene;1,3-xylene;1,4-xylene

C99H98F36O14 — CID 158315814

IUPAC1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);toluene;1,3-xylene;1,4-xylene
SMILESCC.CC(OCC1CO1)(C(F)(F)F)C(F)(F)F.CC(OCC1CO1)(C(F)(F)F)C(F)(F)F.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1.OC(COC(c1ccccc1)(C(F)(F)F)C(F)(F)F)COC(c1ccccc1)(C(F)(F)F)C(F)(F)F.OC(COc1ccc(C(c2ccc(OCC3CO3)cc2)(C(F)(F)F)C(F)(F)F)cc1)COc1ccc(C(c2ccc(OCC3CO3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C39H32F12O7.C21H16F12O3.2C8H10.2C7H8F6O2.C7H8.C2H6/c40-36(41,42)34(37(43,44)45,25-5-13-30(14-6-25)55-19-32-21-57-32)23-1-9-28(10-2-23)53-17-27(52)18-54-29-11-3-24(4-12-29)35(38(46,47)48,39(49,50)51)26-7-15-31(16-8-26)56-20-33-22-58-33;22-18(23,24)16(19(25,26)27,13-7-3-1-4-8-13)35-11-15(34)12-36-17(20(28,29)30,21(31,32)33)14-9-5-2-6-10-14;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;2*1-5(6(8,9)10,7(11,12)13)15-3-4-2-14-4;1-7-5-3-2-4-6-7;1-2/h1-16,27,32-33,52H,17-22H2;1-10,15,34H,11-12H2;2*3-6H,1-2H3;2*4H,2-3H2,1H3;2-6H,1H3;1-2H3
InChIKeyGOFZOEFGWQUJSC-UHFFFAOYSA-N
MW2195.79 g/mol
LogP27.50
Rot. Bonds30

About 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);toluene;1,3-xylene;1,4-xylene

1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);toluene;1,3-xylene;1,4-xylene (PubChem CID 158315814) has the molecular formula C99H98F36O14 and a molecular weight of 2195.79 g/mol. Its IUPAC name is 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);toluene;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Name1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);toluene;1,3-xylene;1,4-xylene
PubChem CID158315814
Molecular FormulaC99H98F36O14
Molecular Weight2195.79 g/mol
Exact Mass2194.64
IUPAC Name1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);toluene;1,3-xylene;1,4-xylene
SMILESCC.CC(OCC1CO1)(C(F)(F)F)C(F)(F)F.CC(OCC1CO1)(C(F)(F)F)C(F)(F)F.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1.OC(COC(c1ccccc1)(C(F)(F)F)C(F)(F)F)COC(c1ccccc1)(C(F)(F)F)C(F)(F)F.OC(COc1ccc(C(c2ccc(OCC3CO3)cc2)(C(F)(F)F)C(F)(F)F)cc1)COc1ccc(C(c2ccc(OCC3CO3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C39H32F12O7.C21H16F12O3.2C8H10.2C7H8F6O2.C7H8.C2H6/c40-36(41,42)34(37(43,44)45,25-5-13-30(14-6-25)55-19-32-21-57-32)23-1-9-28(10-2-23)53-17-27(52)18-54-29-11-3-24(4-12-29)35(38(46,47)48,39(49,50)51)26-7-15-31(16-8-26)56-20-33-22-58-33;22-18(23,24)16(19(25,26)27,13-7-3-1-4-8-13)35-11-15(34)12-36-17(20(28,29)30,21(31,32)33)14-9-5-2-6-10-14;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;2*1-5(6(8,9)10,7(11,12)13)15-3-4-2-14-4;1-7-5-3-2-4-6-7;1-2/h1-16,27,32-33,52H,17-22H2;1-10,15,34H,11-12H2;2*3-6H,1-2H3;2*4H,2-3H2,1H3;2-6H,1H3;1-2H3
InChIKeyGOFZOEFGWQUJSC-UHFFFAOYSA-N
XLogP27.50
TPSA164.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms149
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002195.79
LogP ≤ 527.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);toluene;1,3-xylene;1,4-xylene with MolForge

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Related Compounds

1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 22946632
1,3-bis[4-[1-[4-(oxiran-2-ylmethoxy)phenyl]-1-phenylethyl]phenoxy]propan-2-ol
CID 118685638
1-(4-tert-butylphenoxy)-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;2-[(4-methylphenoxy)methyl]oxirane
CID 159135741
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 159105635
2-[1,1,1,3,3,3-hexafluoro-2-[4-[2-hydroxy-3-[4-[[4-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]propoxy]phenyl]propan-2-yl]phenol
CID 87519635
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methane
CID 158673985
1,3-bis[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;methanamine
CID 91550774
1,3-bis[4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 59079287
ethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]oxybutan-2-ol
CID 91158179
1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 18728927
1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 4169196
1,3-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]propan-2-ol
CID 54276038

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);toluene;1,3-xylene;1,4-xylene?
The IUPAC name of 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);toluene;1,3-xylene;1,4-xylene (CID 158315814) is 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);toluene;1,3-xylene;1,4-xylene.
What is the SMILES notation for 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);toluene;1,3-xylene;1,4-xylene?
The canonical SMILES for 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);toluene;1,3-xylene;1,4-xylene is CC.CC(OCC1CO1)(C(F)(F)F)C(F)(F)F.CC(OCC1CO1)(C(F)(F)F)C(F)(F)F.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1.OC(COC(c1ccccc1)(C(F)(F)F)C(F)(F)F)COC(c1ccccc1)(C(F)(F)F)C(F)(F)F.OC(COc1ccc(C(c2ccc(OCC3CO3)cc2)(C(F)(F)F)C(F)(F)F)cc1)COc1ccc(C(c2ccc(OCC3CO3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);toluene;1,3-xylene;1,4-xylene?
The InChIKey is GOFZOEFGWQUJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32F12O7.C21H16F12O3.2C8H10.2C7H8F6O2.C7H8.C2H6/c40-36(41,42)34(37(43,44)45,25-5-13-30(14-6-25)55-19-32-21-57-32)23-1-9-28(10-2-23)53-17-27(52)18-54-29-11-3-24(4-12-29)35(38(46,47)48,39(49,50)51)26-7-15-31(16-8-26)56-20-33-22-58-33;22-18(23,24)16(19(25,26)27,13-7-3-1-4-8-13)35-11-15(34)12-36-17(20(28,29)30,21(31,32)33)14-9-5-2-6-10-14;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;2*1-5(6(8,9)10,7(11,12)13)15-3-4-2-14-4;1-7-5-3-2-4-6-7;1-2/h1-16,27,32-33,52H,17-22H2;1-10,15,34H,11-12H2;2*3-6H,1-2H3;2*4H,2-3H2,1H3;2-6H,1H3;1-2H3.
What are the key properties of 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);toluene;1,3-xylene;1,4-xylene?
1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);toluene;1,3-xylene;1,4-xylene has a molecular weight of 2195.79 g/mol, XLogP of 27.50, 30 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);toluene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 158315814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).