[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H22F6O3 — CID 58887026

IUPAC[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC(OCC1CC2CCC1C2)(C(F)F)C(F)(F)F)C1(F)CC2C=CC1C2
InChIInChI=1S/C19H22F6O3/c20-15(21)18(19(23,24)25,27-9-13-6-10-1-3-12(13)5-10)28-16(26)17(22)8-11-2-4-14(17)7-11/h2,4,10-15H,1,3,5-9H2
InChIKeyHRIKMKKOIZIEKM-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.81
Rot. Bonds6

About [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58887026) has the molecular formula C19H22F6O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58887026
Molecular FormulaC19H22F6O3
Molecular Weight412.37 g/mol
Exact Mass412.15
IUPAC Name[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC(OCC1CC2CCC1C2)(C(F)F)C(F)(F)F)C1(F)CC2C=CC1C2
InChIInChI=1S/C19H22F6O3/c20-15(21)18(19(23,24)25,27-9-13-6-10-1-3-12(13)5-10)28-16(26)17(22)8-11-2-4-14(17)7-11/h2,4,10-15H,1,3,5-9H2
InChIKeyHRIKMKKOIZIEKM-UHFFFAOYSA-N
XLogP4.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
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-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58887026) is [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OC(OCC1CC2CCC1C2)(C(F)F)C(F)(F)F)C1(F)CC2C=CC1C2.
What is the InChIKey of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is HRIKMKKOIZIEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6O3/c20-15(21)18(19(23,24)25,27-9-13-6-10-1-3-12(13)5-10)28-16(26)17(22)8-11-2-4-14(17)7-11/h2,4,10-15H,1,3,5-9H2.
What are the key properties of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 412.37 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58887026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).