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

C15H19F5O3 — CID 23118481

IUPAC6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxan-4-ol
SMILESCCCC1OC(C2CC3C=CC2C3)C(F)(F)C(O)(C(F)(F)F)O1
InChIInChI=1S/C15H19F5O3/c1-2-3-11-22-12(10-7-8-4-5-9(10)6-8)13(16,17)14(21,23-11)15(18,19)20/h4-5,8-12,21H,2-3,6-7H2,1H3
InChIKeyWNZPFAPBDIZLLA-UHFFFAOYSA-N
MW342.30 g/mol
LogP3.63
Rot. Bonds3

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

6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxan-4-ol (PubChem CID 23118481) has the molecular formula C15H19F5O3 and a molecular weight of 342.30 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxan-4-ol.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxan-4-ol
PubChem CID23118481
Molecular FormulaC15H19F5O3
Molecular Weight342.30 g/mol
Exact Mass342.13
IUPAC Name6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxan-4-ol
SMILESCCCC1OC(C2CC3C=CC2C3)C(F)(F)C(O)(C(F)(F)F)O1
InChIInChI=1S/C15H19F5O3/c1-2-3-11-22-12(10-7-8-4-5-9(10)6-8)13(16,17)14(21,23-11)15(18,19)20/h4-5,8-12,21H,2-3,6-7H2,1H3
InChIKeyWNZPFAPBDIZLLA-UHFFFAOYSA-N
XLogP3.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.63
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 6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxan-4-ol?
The IUPAC name of 6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxan-4-ol (CID 23118481) is 6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxan-4-ol.
What is the SMILES notation for 6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxan-4-ol?
The canonical SMILES for 6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxan-4-ol is CCCC1OC(C2CC3C=CC2C3)C(F)(F)C(O)(C(F)(F)F)O1.
What is the InChIKey of 6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxan-4-ol?
The InChIKey is WNZPFAPBDIZLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F5O3/c1-2-3-11-22-12(10-7-8-4-5-9(10)6-8)13(16,17)14(21,23-11)15(18,19)20/h4-5,8-12,21H,2-3,6-7H2,1H3.
What are the key properties of 6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxan-4-ol?
6-(2-bicyclo[2.2.1]hept-5-enyl)-5,5-difluoro-2-propyl-4-(trifluoromethyl)-1,3-dioxan-4-ol has a molecular weight of 342.30 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 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-2-propyl-4-(trifluoromethyl)-1,3-dioxan-4-ol is sourced from PubChem (CID 23118481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).