1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol

C13H8F12O2 — CID 20760915

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol
SMILESOC(C1=C(C(O)(C(F)(F)F)C(F)(F)F)C2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H8F12O2/c14-10(15,16)8(26,11(17,18)19)6-4-1-2-5(3-4)7(6)9(27,12(20,21)22)13(23,24)25/h1-2,4-5,26-27H,3H2
InChIKeyFBLAOCJUHGDAEZ-UHFFFAOYSA-N
MW424.18 g/mol
LogP4.20
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol (PubChem CID 20760915) has the molecular formula C13H8F12O2 and a molecular weight of 424.18 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)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol
PubChem CID20760915
Molecular FormulaC13H8F12O2
Molecular Weight424.18 g/mol
Exact Mass424.03
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol
SMILESOC(C1=C(C(O)(C(F)(F)F)C(F)(F)F)C2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H8F12O2/c14-10(15,16)8(26,11(17,18)19)6-4-1-2-5(3-4)7(6)9(27,12(20,21)22)13(23,24)25/h1-2,4-5,26-27H,3H2
InChIKeyFBLAOCJUHGDAEZ-UHFFFAOYSA-N
XLogP4.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.18
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol with MolForge

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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)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol (CID 20760915) is 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol.
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)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol is OC(C1=C(C(O)(C(F)(F)F)C(F)(F)F)C2C=CC1C2)(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)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol?
The InChIKey is FBLAOCJUHGDAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F12O2/c14-10(15,16)8(26,11(17,18)19)6-4-1-2-5(3-4)7(6)9(27,12(20,21)22)13(23,24)25/h1-2,4-5,26-27H,3H2.
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)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol has a molecular weight of 424.18 g/mol, XLogP of 4.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 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)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol is sourced from PubChem (CID 20760915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).