6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine

C9H8F3NO3 — CID 19431146

IUPAC6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine
SMILESNc1cc2c(cc1OCC(F)(F)F)OCO2
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)3-14-6-2-8-7(1-5(6)13)15-4-16-8/h1-2H,3-4,13H2
InChIKeyVSMPCEPXHNSOEG-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.94
Rot. Bonds2

About 6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine

6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine (PubChem CID 19431146) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine
PubChem CID19431146
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine
SMILESNc1cc2c(cc1OCC(F)(F)F)OCO2
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)3-14-6-2-8-7(1-5(6)13)15-4-16-8/h1-2H,3-4,13H2
InChIKeyVSMPCEPXHNSOEG-UHFFFAOYSA-N
XLogP1.94
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine?
The IUPAC name of 6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine (CID 19431146) is 6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine is Nc1cc2c(cc1OCC(F)(F)F)OCO2.
What is the InChIKey of 6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine?
The InChIKey is VSMPCEPXHNSOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c10-9(11,12)3-14-6-2-8-7(1-5(6)13)15-4-16-8/h1-2H,3-4,13H2.
What are the key properties of 6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine?
6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine has a molecular weight of 235.16 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 19431146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).