5-[(1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene

C12H15F5O2 — CID 58887022

IUPAC5-[(1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene
SMILESCOC(OCC1CC2C=CC1C2)(C(F)F)C(F)(F)F
InChIInChI=1S/C12H15F5O2/c1-18-11(10(13)14,12(15,16)17)19-6-9-5-7-2-3-8(9)4-7/h2-3,7-10H,4-6H2,1H3
InChIKeyRAHXTSKJLHMDER-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.39
Rot. Bonds5

About 5-[(1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene

5-[(1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 58887022) has the molecular formula C12H15F5O2 and a molecular weight of 286.24 g/mol. Its IUPAC name is 5-[(1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[(1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene
PubChem CID58887022
Molecular FormulaC12H15F5O2
Molecular Weight286.24 g/mol
Exact Mass286.10
IUPAC Name5-[(1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene
SMILESCOC(OCC1CC2C=CC1C2)(C(F)F)C(F)(F)F
InChIInChI=1S/C12H15F5O2/c1-18-11(10(13)14,12(15,16)17)19-6-9-5-7-2-3-8(9)4-7/h2-3,7-10H,4-6H2,1H3
InChIKeyRAHXTSKJLHMDER-UHFFFAOYSA-N
XLogP3.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[(1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[(1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene (CID 58887022) is 5-[(1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[(1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[(1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene is COC(OCC1CC2C=CC1C2)(C(F)F)C(F)(F)F.
What is the InChIKey of 5-[(1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is RAHXTSKJLHMDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F5O2/c1-18-11(10(13)14,12(15,16)17)19-6-9-5-7-2-3-8(9)4-7/h2-3,7-10H,4-6H2,1H3.
What are the key properties of 5-[(1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene?
5-[(1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 286.24 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1,1,3,3-pentafluoro-2-methoxypropan-2-yl)oxymethyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 58887022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).