3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal

C11H9F3O3 — CID 137488005

IUPAC3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal
SMILESO=CCCc1cc2c(c(C(F)(F)F)c1)OCO2
InChIInChI=1S/C11H9F3O3/c12-11(13,14)8-4-7(2-1-3-15)5-9-10(8)17-6-16-9/h3-5H,1-2,6H2
InChIKeyIBKIZNQYGZDKGU-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.57
Rot. Bonds3

About 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal

3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal (PubChem CID 137488005) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal.

Molecular Properties

Compound Name3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal
PubChem CID137488005
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Name3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal
SMILESO=CCCc1cc2c(c(C(F)(F)F)c1)OCO2
InChIInChI=1S/C11H9F3O3/c12-11(13,14)8-4-7(2-1-3-15)5-9-10(8)17-6-16-9/h3-5H,1-2,6H2
InChIKeyIBKIZNQYGZDKGU-UHFFFAOYSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(7-methoxy-1,3-benzodioxol-5-yl)butanal
CID 158241343
3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid
CID 123498927
3-(7-bromo-6-fluoro-1,3-benzodioxol-5-yl)propanal
CID 117439419
3-(7-fluoro-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117302558
3-(5-fluoro-6-hydroxy-1,3-benzodioxol-4-yl)propanal
CID 117302560
3-[4-iodo-3-(trifluoromethyl)phenyl]propanal
CID 134638258
3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal
CID 117404236
3-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)propanal
CID 117434831
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
CID 117404235
3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
CID 117383689
(E)-1-(4-methylpiperazin-1-yl)-3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]prop-2-en-1-one
CID 118715436
(E)-5-(1,3-benzodioxol-5-yl)pent-2-enal
CID 10932576

Frequently Asked Questions

What is the IUPAC name of 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal?
The IUPAC name of 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal (CID 137488005) is 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal.
What is the SMILES notation for 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal?
The canonical SMILES for 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal is O=CCCc1cc2c(c(C(F)(F)F)c1)OCO2.
What is the InChIKey of 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal?
The InChIKey is IBKIZNQYGZDKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c12-11(13,14)8-4-7(2-1-3-15)5-9-10(8)17-6-16-9/h3-5H,1-2,6H2.
What are the key properties of 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal?
3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal has a molecular weight of 246.18 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(trifluoromethyl)-1,3-benzodioxol-5-yl]propanal is sourced from PubChem (CID 137488005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).