3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxybicyclo[2.2.1]hept-5-en-2-ol

C10H10F6O3 — CID 20873009

IUPAC3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxybicyclo[2.2.1]hept-5-en-2-ol
SMILESOC1C2C=CC(C2)C1OC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6O3/c11-9(12,13)8(18,10(14,15)16)19-7-5-2-1-4(3-5)6(7)17/h1-2,4-7,17-18H,3H2
InChIKeyKNDMYXJUHVGYSH-UHFFFAOYSA-N
MW292.18 g/mol
LogP1.75
Rot. Bonds2

About 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxybicyclo[2.2.1]hept-5-en-2-ol

3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxybicyclo[2.2.1]hept-5-en-2-ol (PubChem CID 20873009) has the molecular formula C10H10F6O3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxybicyclo[2.2.1]hept-5-en-2-ol.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxybicyclo[2.2.1]hept-5-en-2-ol
PubChem CID20873009
Molecular FormulaC10H10F6O3
Molecular Weight292.18 g/mol
Exact Mass292.05
IUPAC Name3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxybicyclo[2.2.1]hept-5-en-2-ol
SMILESOC1C2C=CC(C2)C1OC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H10F6O3/c11-9(12,13)8(18,10(14,15)16)19-7-5-2-1-4(3-5)6(7)17/h1-2,4-7,17-18H,3H2
InChIKeyKNDMYXJUHVGYSH-UHFFFAOYSA-N
XLogP1.75
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxybicyclo[2.2.1]hept-5-en-2-ol?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxybicyclo[2.2.1]hept-5-en-2-ol (CID 20873009) is 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxybicyclo[2.2.1]hept-5-en-2-ol.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxybicyclo[2.2.1]hept-5-en-2-ol?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxybicyclo[2.2.1]hept-5-en-2-ol is OC1C2C=CC(C2)C1OC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxybicyclo[2.2.1]hept-5-en-2-ol?
The InChIKey is KNDMYXJUHVGYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F6O3/c11-9(12,13)8(18,10(14,15)16)19-7-5-2-1-4(3-5)6(7)17/h1-2,4-7,17-18H,3H2.
What are the key properties of 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxybicyclo[2.2.1]hept-5-en-2-ol?
3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxybicyclo[2.2.1]hept-5-en-2-ol has a molecular weight of 292.18 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)oxybicyclo[2.2.1]hept-5-en-2-ol is sourced from PubChem (CID 20873009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).