6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane

C16H21F5O3 — CID 59310450

IUPAC6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane
SMILESCCCC1OC(C2CC3C=CC2C3)C(F)(F)C(OC)(C(F)(F)F)O1
InChIInChI=1S/C16H21F5O3/c1-3-4-12-23-13(11-8-9-5-6-10(11)7-9)14(17,18)15(22-2,24-12)16(19,20)21/h5-6,9-13H,3-4,7-8H2,1-2H3
InChIKeyCCFQKLKBCHUCDA-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.28
Rot. Bonds4

About 6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane

6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane (PubChem CID 59310450) has the molecular formula C16H21F5O3 and a molecular weight of 356.33 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane
PubChem CID59310450
Molecular FormulaC16H21F5O3
Molecular Weight356.33 g/mol
Exact Mass356.14
IUPAC Name6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane
SMILESCCCC1OC(C2CC3C=CC2C3)C(F)(F)C(OC)(C(F)(F)F)O1
InChIInChI=1S/C16H21F5O3/c1-3-4-12-23-13(11-8-9-5-6-10(11)7-9)14(17,18)15(22-2,24-12)16(19,20)21/h5-6,9-13H,3-4,7-8H2,1-2H3
InChIKeyCCFQKLKBCHUCDA-UHFFFAOYSA-N
XLogP4.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.28
H-Bond Donors ≤ 50
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 6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane?
The IUPAC name of 6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane (CID 59310450) is 6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane.
What is the SMILES notation for 6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane?
The canonical SMILES for 6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane is CCCC1OC(C2CC3C=CC2C3)C(F)(F)C(OC)(C(F)(F)F)O1.
What is the InChIKey of 6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane?
The InChIKey is CCFQKLKBCHUCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F5O3/c1-3-4-12-23-13(11-8-9-5-6-10(11)7-9)14(17,18)15(22-2,24-12)16(19,20)21/h5-6,9-13H,3-4,7-8H2,1-2H3.
What are the key properties of 6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane?
6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane has a molecular weight of 356.33 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-4-methoxy-2-propyl-4-(trifluoromethyl)-1,3-dioxane is sourced from PubChem (CID 59310450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).