[2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

C12H12F6O2 — CID 22278130

IUPAC[2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
SMILESCC(=O)OC(C1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F6O2/c1-6(19)20-10(11(13,14)15,12(16,17)18)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3
InChIKeyFFIHQLDZAWEQAI-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.63
Rot. Bonds2

About [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

[2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (PubChem CID 22278130) has the molecular formula C12H12F6O2 and a molecular weight of 302.21 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
PubChem CID22278130
Molecular FormulaC12H12F6O2
Molecular Weight302.21 g/mol
Exact Mass302.07
IUPAC Name[2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
SMILESCC(=O)OC(C1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F6O2/c1-6(19)20-10(11(13,14)15,12(16,17)18)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3
InChIKeyFFIHQLDZAWEQAI-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.63
H-Bond Donors ≤ 50
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-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The IUPAC name of [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (CID 22278130) is [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is CC(=O)OC(C1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The InChIKey is FFIHQLDZAWEQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O2/c1-6(19)20-10(11(13,14)15,12(16,17)18)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3.
What are the key properties of [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
[2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate has a molecular weight of 302.21 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is sourced from PubChem (CID 22278130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).