7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.2]nona-6,8-diene-6-carbaldehyde

C14H15F3O3 — CID 71670481

IUPAC7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.2]nona-6,8-diene-6-carbaldehyde
SMILESO=CC1=C(C2(C(F)(F)F)OCCO2)C2C=CC1CCC2
InChIInChI=1S/C14H15F3O3/c15-14(16,17)13(19-6-7-20-13)12-10-3-1-2-9(4-5-10)11(12)8-18/h4-5,8-10H,1-3,6-7H2
InChIKeyJBIZOSLNQZFVAT-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.77
Rot. Bonds2

About 7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.2]nona-6,8-diene-6-carbaldehyde

7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.2]nona-6,8-diene-6-carbaldehyde (PubChem CID 71670481) has the molecular formula C14H15F3O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is 7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.2]nona-6,8-diene-6-carbaldehyde.

Molecular Properties

Compound Name7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.2]nona-6,8-diene-6-carbaldehyde
PubChem CID71670481
Molecular FormulaC14H15F3O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.2]nona-6,8-diene-6-carbaldehyde
SMILESO=CC1=C(C2(C(F)(F)F)OCCO2)C2C=CC1CCC2
InChIInChI=1S/C14H15F3O3/c15-14(16,17)13(19-6-7-20-13)12-10-3-1-2-9(4-5-10)11(12)8-18/h4-5,8-10H,1-3,6-7H2
InChIKeyJBIZOSLNQZFVAT-UHFFFAOYSA-N
XLogP2.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.2]nona-6,8-diene-6-carbaldehyde?
The IUPAC name of 7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.2]nona-6,8-diene-6-carbaldehyde (CID 71670481) is 7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.2]nona-6,8-diene-6-carbaldehyde.
What is the SMILES notation for 7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.2]nona-6,8-diene-6-carbaldehyde?
The canonical SMILES for 7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.2]nona-6,8-diene-6-carbaldehyde is O=CC1=C(C2(C(F)(F)F)OCCO2)C2C=CC1CCC2.
What is the InChIKey of 7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.2]nona-6,8-diene-6-carbaldehyde?
The InChIKey is JBIZOSLNQZFVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O3/c15-14(16,17)13(19-6-7-20-13)12-10-3-1-2-9(4-5-10)11(12)8-18/h4-5,8-10H,1-3,6-7H2.
What are the key properties of 7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.2]nona-6,8-diene-6-carbaldehyde?
7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.2]nona-6,8-diene-6-carbaldehyde has a molecular weight of 288.27 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.2]nona-6,8-diene-6-carbaldehyde is sourced from PubChem (CID 71670481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).