5-methyl-6-(2,2,2-trifluoroethoxymethyl)-1,3-benzodioxole

C11H11F3O3 — CID 164535841

IUPAC5-methyl-6-(2,2,2-trifluoroethoxymethyl)-1,3-benzodioxole
SMILESCc1cc2c(cc1COCC(F)(F)F)OCO2
InChIInChI=1S/C11H11F3O3/c1-7-2-9-10(17-6-16-9)3-8(7)4-15-5-11(12,13)14/h2-3H,4-6H2,1H3
InChIKeyMGZRLJXJPAWMSQ-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.80
Rot. Bonds3

About 5-methyl-6-(2,2,2-trifluoroethoxymethyl)-1,3-benzodioxole

5-methyl-6-(2,2,2-trifluoroethoxymethyl)-1,3-benzodioxole (PubChem CID 164535841) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is 5-methyl-6-(2,2,2-trifluoroethoxymethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-methyl-6-(2,2,2-trifluoroethoxymethyl)-1,3-benzodioxole
PubChem CID164535841
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Name5-methyl-6-(2,2,2-trifluoroethoxymethyl)-1,3-benzodioxole
SMILESCc1cc2c(cc1COCC(F)(F)F)OCO2
InChIInChI=1S/C11H11F3O3/c1-7-2-9-10(17-6-16-9)3-8(7)4-15-5-11(12,13)14/h2-3H,4-6H2,1H3
InChIKeyMGZRLJXJPAWMSQ-UHFFFAOYSA-N
XLogP2.80
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Piperonyl Butoxide
CID 5794
Safrole
CID 5144
Isosafrole
CID 637796
Myristicin
CID 4276
Piperonyl acetate
CID 9473
alpha-Ethenyl-1,3-benzodioxole-5-methanol
CID 21268
Piperonyl alcohol
CID 10322
Dihydrosafrole
CID 7197
Piperonyl isobutyrate
CID 62580
Piprotal
CID 21350
5-(Diethoxymethyl)-1,3-benzodioxole
CID 95136
2',3'-Dihydro-2',3'-dihydroxysafrole
CID 97807

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(2,2,2-trifluoroethoxymethyl)-1,3-benzodioxole?
The IUPAC name of 5-methyl-6-(2,2,2-trifluoroethoxymethyl)-1,3-benzodioxole (CID 164535841) is 5-methyl-6-(2,2,2-trifluoroethoxymethyl)-1,3-benzodioxole.
What is the SMILES notation for 5-methyl-6-(2,2,2-trifluoroethoxymethyl)-1,3-benzodioxole?
The canonical SMILES for 5-methyl-6-(2,2,2-trifluoroethoxymethyl)-1,3-benzodioxole is Cc1cc2c(cc1COCC(F)(F)F)OCO2.
What is the InChIKey of 5-methyl-6-(2,2,2-trifluoroethoxymethyl)-1,3-benzodioxole?
The InChIKey is MGZRLJXJPAWMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-7-2-9-10(17-6-16-9)3-8(7)4-15-5-11(12,13)14/h2-3H,4-6H2,1H3.
What are the key properties of 5-methyl-6-(2,2,2-trifluoroethoxymethyl)-1,3-benzodioxole?
5-methyl-6-(2,2,2-trifluoroethoxymethyl)-1,3-benzodioxole has a molecular weight of 248.20 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(2,2,2-trifluoroethoxymethyl)-1,3-benzodioxole is sourced from PubChem (CID 164535841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).