1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine

C11H12F3NO3 — CID 82711448

IUPAC1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine
SMILESCC(NOCC(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12F3NO3/c1-7(15-18-5-11(12,13)14)8-2-3-9-10(4-8)17-6-16-9/h2-4,7,15H,5-6H2,1H3
InChIKeyVVGMZJVJYXATLH-UHFFFAOYSA-N
MW263.21 g/mol
LogP2.56
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine

1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 82711448) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID82711448
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine
SMILESCC(NOCC(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H12F3NO3/c1-7(15-18-5-11(12,13)14)8-2-3-9-10(4-8)17-6-16-9/h2-4,7,15H,5-6H2,1H3
InChIKeyVVGMZJVJYXATLH-UHFFFAOYSA-N
XLogP2.56
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226050
1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol
CID 82721409
1-(4-methylphenyl)-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82710680
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-phenylmethoxyethanamine
CID 82712701
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine
CID 43689410
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine (CID 82711448) is 1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine is CC(NOCC(F)(F)F)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is VVGMZJVJYXATLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-7(15-18-5-11(12,13)14)8-2-3-9-10(4-8)17-6-16-9/h2-4,7,15H,5-6H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine?
1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 263.21 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 82711448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).