bis(2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C44H44F24O5 — CID 162142800

IUPACbis(2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC=Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.OC(COC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O2.2C11H12F6O.C11H8F6O/c12-10(13,14)9(18,11(15,16)17)5-19-8-4-6-1-2-7(8)3-6;2*12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6;1-2-7-3-5-8(6-4-7)9(18,10(12,13)14)11(15,16)17/h1-2,6-8,18H,3-5H2;2*1-2,6-8,18H,3-5H2;2-6,18H,1H2
InChIKeyZKDNWFFBJYNNBG-UHFFFAOYSA-N
MW1108.78 g/mol
LogP13.35
Rot. Bonds9

About bis(2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

bis(2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 162142800) has the molecular formula C44H44F24O5 and a molecular weight of 1108.78 g/mol. Its IUPAC name is bis(2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Namebis(2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID162142800
Molecular FormulaC44H44F24O5
Molecular Weight1108.78 g/mol
Exact Mass1108.28
IUPAC Namebis(2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC=Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.OC(COC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6O2.2C11H12F6O.C11H8F6O/c12-10(13,14)9(18,11(15,16)17)5-19-8-4-6-1-2-7(8)3-6;2*12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6;1-2-7-3-5-8(6-4-7)9(18,10(12,13)14)11(15,16)17/h1-2,6-8,18H,3-5H2;2*1-2,6-8,18H,3-5H2;2-6,18H,1H2
InChIKeyZKDNWFFBJYNNBG-UHFFFAOYSA-N
XLogP13.35
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.78
LogP ≤ 513.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of bis(2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 162142800) is bis(2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for bis(2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for bis(2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is C=Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.OC(COC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is ZKDNWFFBJYNNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6O2.2C11H12F6O.C11H8F6O/c12-10(13,14)9(18,11(15,16)17)5-19-8-4-6-1-2-7(8)3-6;2*12-10(13,14)9(18,11(15,16)17)5-8-4-6-1-2-7(8)3-6;1-2-7-3-5-8(6-4-7)9(18,10(12,13)14)11(15,16)17/h1-2,6-8,18H,3-5H2;2*1-2,6-8,18H,3-5H2;2-6,18H,1H2.
What are the key properties of bis(2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
bis(2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 1108.78 g/mol, XLogP of 13.35, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-(2-bicyclo[2.2.1]hept-5-enyloxymethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol;2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 162142800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).