[2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium

C8H7Cl3NO2+ — CID 6920205

IUPAC[2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium
SMILES[NH3+]C1(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/p+1
InChIKeyLARUWCAETBGIDX-UHFFFAOYSA-O
MW255.51 g/mol
LogP1.72
Rot. Bonds

About [2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium

[2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium (PubChem CID 6920205) has the molecular formula C8H7Cl3NO2+ and a molecular weight of 255.51 g/mol. Its IUPAC name is [2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium.

Molecular Properties

Compound Name[2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium
PubChem CID6920205
Molecular FormulaC8H7Cl3NO2+
Molecular Weight255.51 g/mol
Exact Mass253.95
IUPAC Name[2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium
SMILES[NH3+]C1(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/p+1
InChIKeyLARUWCAETBGIDX-UHFFFAOYSA-O
XLogP1.72
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.51
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium 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

2,2'-spirobi[1,3-benzodioxole]
CID 10977219
(3S)-3-chloro-2,2,3-trifluoro-1,4-benzodioxine
CID 97109372
N-[2-(trifluoromethyl)-1,3-benzodioxol-2-yl]benzenesulfonamide
CID 888461
2,2,2-trifluoro-N-phenyl-N'-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]ethanimidamide
CID 3094824
2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2,2-pentafluoroethyl)-1,3-benzodioxole
CID 121234443
2,4'-dichloro-1',3'-dimethyl-4'-(trichloromethyl)spiro[1,3,2lambda5-benzodioxaphosphole-2,2'-1,3-diaza-2lambda5-phosphacyclobutane]
CID 13354561
2,2,3,3-tetrachloro-1-benzofuran
CID 86126466
2,2-diphenoxy-1,3-benzodioxole
CID 71335520
4-(trichloromethyl)chromeno[3,4-d][1,2]oxazol-4-ol
CID 121223068
3,3-difluoro-2H-1,4-benzodioxine
CID 58599177
1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole
CID 21273269
7-oxabicyclo[4.1.0]hepta-1,3,5-triene;sulfane
CID 174614993

Frequently Asked Questions

What is the IUPAC name of [2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium?
The IUPAC name of [2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium (CID 6920205) is [2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium.
What is the SMILES notation for [2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium?
The canonical SMILES for [2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium is [NH3+]C1(C(Cl)(Cl)Cl)Oc2ccccc2O1.
What is the InChIKey of [2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium?
The InChIKey is LARUWCAETBGIDX-UHFFFAOYSA-O. 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/p+1.
What are the key properties of [2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium?
[2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium has a molecular weight of 255.51 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trichloromethyl)-1,3-benzodioxol-2-yl]azanium is sourced from PubChem (CID 6920205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).