1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(prop-2-enoic acid)

C18H14F12O6 — CID 86739459

About 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(prop-2-enoic acid)

1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(prop-2-enoic acid) (PubChem CID 86739459) has the molecular formula C18H14F12O6 and a molecular weight of 554.28 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(prop-2-enoic acid).

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(prop-2-enoic acid)
• PubChem CID: 86739459
• Molecular Formula: C18H14F12O6
• Molecular Weight: 554.28 g/mol
• Exact Mass: 554.06
• IUPAC Name: 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(prop-2-enoic acid)
• SMILES: C=CC(=O)O.C=CC(=O)O.OC(c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H6F12O2.2C3H4O2/c13-9(14,15)7(25,10(16,17)18)5-2-1-3-6(4-5)8(26,11(19,20)21)12(22,23)24;2*1-2-3(4)5/h1-4,25-26H;2*2H,1H2,(H,4,5)
• InChIKey: HCPDBPITRBPGGI-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 115.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.28
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(prop-2-enoic acid)?

The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(prop-2-enoic acid) (CID 86739459) is 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(prop-2-enoic acid).

What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(prop-2-enoic acid)?

The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.OC(c1cccc(C(O)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(prop-2-enoic acid)?

The InChIKey is HCPDBPITRBPGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F12O2.2C3H4O2/c13-9(14,15)7(25,10(16,17)18)5-2-1-3-6(4-5)8(26,11(19,20)21)12(22,23)24;2*1-2-3(4)5/h1-4,25-26H;2*2H,1H2,(H,4,5).

What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(prop-2-enoic acid)?

1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(prop-2-enoic acid) has a molecular weight of 554.28 g/mol, XLogP of 4.82, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol;bis(prop-2-enoic acid) is sourced from PubChem (CID 86739459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).