2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methoxypropyl)bicyclo[2.2.1]hept-5-en-2-ol

C11H13F5O3 — CID 21018029

IUPAC2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methoxypropyl)bicyclo[2.2.1]hept-5-en-2-ol
SMILESCOC(O)(C(F)(F)F)C(F)(F)C1(O)CC2C=CC1C2
InChIInChI=1S/C11H13F5O3/c1-19-10(18,11(14,15)16)9(12,13)8(17)5-6-2-3-7(8)4-6/h2-3,6-7,17-18H,4-5H2,1H3
InChIKeyIBGQIVTZNJHMHO-UHFFFAOYSA-N
MW288.21 g/mol
LogP1.85
Rot. Bonds3

About 2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methoxypropyl)bicyclo[2.2.1]hept-5-en-2-ol

2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methoxypropyl)bicyclo[2.2.1]hept-5-en-2-ol (PubChem CID 21018029) has the molecular formula C11H13F5O3 and a molecular weight of 288.21 g/mol. Its IUPAC name is 2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methoxypropyl)bicyclo[2.2.1]hept-5-en-2-ol.

Molecular Properties

Compound Name2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methoxypropyl)bicyclo[2.2.1]hept-5-en-2-ol
PubChem CID21018029
Molecular FormulaC11H13F5O3
Molecular Weight288.21 g/mol
Exact Mass288.08
IUPAC Name2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methoxypropyl)bicyclo[2.2.1]hept-5-en-2-ol
SMILESCOC(O)(C(F)(F)F)C(F)(F)C1(O)CC2C=CC1C2
InChIInChI=1S/C11H13F5O3/c1-19-10(18,11(14,15)16)9(12,13)8(17)5-6-2-3-7(8)4-6/h2-3,6-7,17-18H,4-5H2,1H3
InChIKeyIBGQIVTZNJHMHO-UHFFFAOYSA-N
XLogP1.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 51.85
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 2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methoxypropyl)bicyclo[2.2.1]hept-5-en-2-ol?
The IUPAC name of 2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methoxypropyl)bicyclo[2.2.1]hept-5-en-2-ol (CID 21018029) is 2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methoxypropyl)bicyclo[2.2.1]hept-5-en-2-ol.
What is the SMILES notation for 2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methoxypropyl)bicyclo[2.2.1]hept-5-en-2-ol?
The canonical SMILES for 2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methoxypropyl)bicyclo[2.2.1]hept-5-en-2-ol is COC(O)(C(F)(F)F)C(F)(F)C1(O)CC2C=CC1C2.
What is the InChIKey of 2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methoxypropyl)bicyclo[2.2.1]hept-5-en-2-ol?
The InChIKey is IBGQIVTZNJHMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5O3/c1-19-10(18,11(14,15)16)9(12,13)8(17)5-6-2-3-7(8)4-6/h2-3,6-7,17-18H,4-5H2,1H3.
What are the key properties of 2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methoxypropyl)bicyclo[2.2.1]hept-5-en-2-ol?
2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methoxypropyl)bicyclo[2.2.1]hept-5-en-2-ol has a molecular weight of 288.21 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methoxypropyl)bicyclo[2.2.1]hept-5-en-2-ol is sourced from PubChem (CID 21018029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).