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

C11H13F5O2 — CID 21018030

IUPAC2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-en-2-ol
SMILESCC(O)(C(F)(F)F)C(F)(F)C1(O)CC2C=CC1C2
InChIInChI=1S/C11H13F5O2/c1-8(17,11(14,15)16)10(12,13)9(18)5-6-2-3-7(9)4-6/h2-3,6-7,17-18H,4-5H2,1H3
InChIKeyHIYJZRZDJJRWGU-UHFFFAOYSA-N
MW272.21 g/mol
LogP2.26
Rot. Bonds2

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

2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-en-2-ol (PubChem CID 21018030) has the molecular formula C11H13F5O2 and a molecular weight of 272.21 g/mol. Its IUPAC name is 2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-en-2-ol.

Molecular Properties

Compound Name2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-en-2-ol
PubChem CID21018030
Molecular FormulaC11H13F5O2
Molecular Weight272.21 g/mol
Exact Mass272.08
IUPAC Name2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-en-2-ol
SMILESCC(O)(C(F)(F)F)C(F)(F)C1(O)CC2C=CC1C2
InChIInChI=1S/C11H13F5O2/c1-8(17,11(14,15)16)10(12,13)9(18)5-6-2-3-7(9)4-6/h2-3,6-7,17-18H,4-5H2,1H3
InChIKeyHIYJZRZDJJRWGU-UHFFFAOYSA-N
XLogP2.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-methylpropyl)bicyclo[2.2.1]hept-5-en-2-ol?
The IUPAC name of 2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-en-2-ol (CID 21018030) is 2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)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-methylpropyl)bicyclo[2.2.1]hept-5-en-2-ol?
The canonical SMILES for 2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-en-2-ol is CC(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-methylpropyl)bicyclo[2.2.1]hept-5-en-2-ol?
The InChIKey is HIYJZRZDJJRWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5O2/c1-8(17,11(14,15)16)10(12,13)9(18)5-6-2-3-7(9)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-methylpropyl)bicyclo[2.2.1]hept-5-en-2-ol?
2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-en-2-ol has a molecular weight of 272.21 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-en-2-ol is sourced from PubChem (CID 21018030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).