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;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane)

C74H64F36O14 — CID 91331545

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;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane)
SMILESCC(OCC1CO1)(C(F)(F)F)C(F)(F)F.CC(OCC1CO1)(C(F)(F)F)C(F)(F)F.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.C21H16F12O3.2C7H8F6O2/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;2*1-5(6(8,9)10,7(11,12)13)15-3-4-2-14-4/h1-16,27,32-33,52H,17-22H2;1-10,15,34H,11-12H2;2*4H,2-3H2,1H3
InChIKeyVAQVBYJKVQLROV-UHFFFAOYSA-N
MW1861.24 g/mol
LogP19.87
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;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane)

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;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane) (PubChem CID 91331545) has the molecular formula C74H64F36O14 and a molecular weight of 1861.24 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;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane).

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;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane)
PubChem CID91331545
Molecular FormulaC74H64F36O14
Molecular Weight1861.24 g/mol
Exact Mass1860.37
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;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane)
SMILESCC(OCC1CO1)(C(F)(F)F)C(F)(F)F.CC(OCC1CO1)(C(F)(F)F)C(F)(F)F.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.C21H16F12O3.2C7H8F6O2/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;2*1-5(6(8,9)10,7(11,12)13)15-3-4-2-14-4/h1-16,27,32-33,52H,17-22H2;1-10,15,34H,11-12H2;2*4H,2-3H2,1H3
InChIKeyVAQVBYJKVQLROV-UHFFFAOYSA-N
XLogP19.87
TPSA164.42 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001861.24
LogP ≤ 519.87
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;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane) with MolForge

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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;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane)?
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;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane) (CID 91331545) 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;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane).
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;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane)?
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;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane) is CC(OCC1CO1)(C(F)(F)F)C(F)(F)F.CC(OCC1CO1)(C(F)(F)F)C(F)(F)F.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;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane)?
The InChIKey is VAQVBYJKVQLROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32F12O7.C21H16F12O3.2C7H8F6O2/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;2*1-5(6(8,9)10,7(11,12)13)15-3-4-2-14-4/h1-16,27,32-33,52H,17-22H2;1-10,15,34H,11-12H2;2*4H,2-3H2,1H3.
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;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane)?
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;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane) has a molecular weight of 1861.24 g/mol, XLogP of 19.87, 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;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane) is sourced from PubChem (CID 91331545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).