2-(trichloromethyl)-1,3-benzodioxol-2-amine

C8H6Cl3NO2 — CID 676497

IUPAC2-(trichloromethyl)-1,3-benzodioxol-2-amine
SMILESNC1(C(Cl)(Cl)Cl)Oc2ccccc2O1
InChIInChI=1S/C8H6Cl3NO2/c9-7(10,11)8(12)13-5-3-1-2-4-6(5)14-8/h1-4H,12H2
InChIKeyLARUWCAETBGIDX-UHFFFAOYSA-N
MW254.50 g/mol
LogP2.44
Rot. Bonds

About 2-(trichloromethyl)-1,3-benzodioxol-2-amine

2-(trichloromethyl)-1,3-benzodioxol-2-amine (PubChem CID 676497) has the molecular formula C8H6Cl3NO2 and a molecular weight of 254.50 g/mol. Its IUPAC name is 2-(trichloromethyl)-1,3-benzodioxol-2-amine.

Molecular Properties

Compound Name2-(trichloromethyl)-1,3-benzodioxol-2-amine
PubChem CID676497
Molecular FormulaC8H6Cl3NO2
Molecular Weight254.50 g/mol
Exact Mass252.95
IUPAC Name2-(trichloromethyl)-1,3-benzodioxol-2-amine
SMILESNC1(C(Cl)(Cl)Cl)Oc2ccccc2O1
InChIInChI=1S/C8H6Cl3NO2/c9-7(10,11)8(12)13-5-3-1-2-4-6(5)14-8/h1-4H,12H2
InChIKeyLARUWCAETBGIDX-UHFFFAOYSA-N
XLogP2.44
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trichloromethyl)-1,3-benzodioxol-2-amine?
The IUPAC name of 2-(trichloromethyl)-1,3-benzodioxol-2-amine (CID 676497) is 2-(trichloromethyl)-1,3-benzodioxol-2-amine.
What is the SMILES notation for 2-(trichloromethyl)-1,3-benzodioxol-2-amine?
The canonical SMILES for 2-(trichloromethyl)-1,3-benzodioxol-2-amine is NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1.
What is the InChIKey of 2-(trichloromethyl)-1,3-benzodioxol-2-amine?
The InChIKey is LARUWCAETBGIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl3NO2/c9-7(10,11)8(12)13-5-3-1-2-4-6(5)14-8/h1-4H,12H2.
What are the key properties of 2-(trichloromethyl)-1,3-benzodioxol-2-amine?
2-(trichloromethyl)-1,3-benzodioxol-2-amine has a molecular weight of 254.50 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trichloromethyl)-1,3-benzodioxol-2-amine is sourced from PubChem (CID 676497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).