[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H14F10O3 — CID 58789603

IUPAC[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C15H14F10O3/c1-11(5-6-2-3-7(11)4-6)10(26)28-8(14(20,21)22)13(18,19)12(27,9(16)17)15(23,24)25/h2-3,6-9,27H,4-5H2,1H3
InChIKeyJSBHAZWSMWWYNL-UHFFFAOYSA-N
MW432.25 g/mol
LogP4.26
Rot. Bonds5

About [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58789603) has the molecular formula C15H14F10O3 and a molecular weight of 432.25 g/mol. Its IUPAC name is [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58789603
Molecular FormulaC15H14F10O3
Molecular Weight432.25 g/mol
Exact Mass432.08
IUPAC Name[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC1(C(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F)CC2C=CC1C2
InChIInChI=1S/C15H14F10O3/c1-11(5-6-2-3-7(11)4-6)10(26)28-8(14(20,21)22)13(18,19)12(27,9(16)17)15(23,24)25/h2-3,6-9,27H,4-5H2,1H3
InChIKeyJSBHAZWSMWWYNL-UHFFFAOYSA-N
XLogP4.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.25
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58789603) is [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is CC1(C(=O)OC(C(F)(F)F)C(F)(F)C(O)(C(F)F)C(F)(F)F)CC2C=CC1C2.
What is the InChIKey of [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is JSBHAZWSMWWYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F10O3/c1-11(5-6-2-3-7(11)4-6)10(26)28-8(14(20,21)22)13(18,19)12(27,9(16)17)15(23,24)25/h2-3,6-9,27H,4-5H2,1H3.
What are the key properties of [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 432.25 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl] 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58789603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).