7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.0]hept-6-ene-6-carbaldehyde

C12H13F3O3 — CID 71670479

IUPAC7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.0]hept-6-ene-6-carbaldehyde
SMILESO=CC1=C(C2(C(F)(F)F)OCCO2)C2CCCC12
InChIInChI=1S/C12H13F3O3/c13-12(14,15)11(17-4-5-18-11)10-8-3-1-2-7(8)9(10)6-16/h6-8H,1-5H2
InChIKeySRZKTAUTQKJPOS-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.22
Rot. Bonds2

About 7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.0]hept-6-ene-6-carbaldehyde

7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.0]hept-6-ene-6-carbaldehyde (PubChem CID 71670479) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.0]hept-6-ene-6-carbaldehyde.

Molecular Properties

Compound Name7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.0]hept-6-ene-6-carbaldehyde
PubChem CID71670479
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.0]hept-6-ene-6-carbaldehyde
SMILESO=CC1=C(C2(C(F)(F)F)OCCO2)C2CCCC12
InChIInChI=1S/C12H13F3O3/c13-12(14,15)11(17-4-5-18-11)10-8-3-1-2-7(8)9(10)6-16/h6-8H,1-5H2
InChIKeySRZKTAUTQKJPOS-UHFFFAOYSA-N
XLogP2.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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[3.2.0]hept-6-ene-6-carbaldehyde?
The IUPAC name of 7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.0]hept-6-ene-6-carbaldehyde (CID 71670479) is 7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.0]hept-6-ene-6-carbaldehyde.
What is the SMILES notation for 7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.0]hept-6-ene-6-carbaldehyde?
The canonical SMILES for 7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.0]hept-6-ene-6-carbaldehyde is O=CC1=C(C2(C(F)(F)F)OCCO2)C2CCCC12.
What is the InChIKey of 7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.0]hept-6-ene-6-carbaldehyde?
The InChIKey is SRZKTAUTQKJPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c13-12(14,15)11(17-4-5-18-11)10-8-3-1-2-7(8)9(10)6-16/h6-8H,1-5H2.
What are the key properties of 7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.0]hept-6-ene-6-carbaldehyde?
7-[2-(trifluoromethyl)-1,3-dioxolan-2-yl]bicyclo[3.2.0]hept-6-ene-6-carbaldehyde has a molecular weight of 262.23 g/mol, XLogP of 2.22, 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[3.2.0]hept-6-ene-6-carbaldehyde is sourced from PubChem (CID 71670479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).