N-(4-Ethoxyphenyl)-alpha-(trichloromethyl)-1,3-benzodioxole-5-methanamine

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Basic information

CAS: 38766-77-7
Standard SMILES: CCOc1ccc(NC(c2ccc3c(c2)OCO3)C(Cl)(Cl)Cl)cc1
InChIKey: RTFXIESYNRPTMD-UHFFFAOYSA-N
Molecular formula: C17H16Cl3NO3
Average molar mass: 388.7 g/mol
Monoisotopic mass: 387.019576

Names & identifiers

Preferred name: N-(4-Ethoxyphenyl)-alpha-(trichloromethyl)-1,3-benzodioxole-5-methanamine
IUPAC: N-[1-(1,3-benzodioxol-5-yl)-2,2,2-trichloroethyl]-4-ethoxyaniline

Names & synonyms

38766-77-7IPO 3825N-(4-Ethoxyphenyl)-alpha-(trichloromethyl)-1,3-benzodioxole-5-methanamineDTXSID709595711,3-Benzodioxole-5-methanamine, N-(4-ethoxyphenyl)-alpha-(trichloromethyl)-N-[1-(2H-1,3-Benzodioxol-5-yl)-2,2,2-trichloroethyl]-4-ethoxyaniline

Database identifiers

CAS: 38766-77-7
PubChem CID: 148267
DTXSID: DTXSID70959571

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 39.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 24
Formal charge: 0
Complexity: 399

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