(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine

C12H14Cl3NO2 — CID 821538

IUPAC(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine
SMILESCC(C)(C)c1ccc2c(c1)O[C@@](N)(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C12H14Cl3NO2/c1-10(2,3)7-4-5-8-9(6-7)18-12(16,17-8)11(13,14)15/h4-6H,16H2,1-3H3/t12-/m1/s1
InChIKeyMRCKVZPVLJSTCC-GFCCVEGCSA-N
MW310.61 g/mol
LogP3.74
Rot. Bonds

About (2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine

(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine (PubChem CID 821538) has the molecular formula C12H14Cl3NO2 and a molecular weight of 310.61 g/mol. Its IUPAC name is (2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine.

Molecular Properties

Compound Name(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine
PubChem CID821538
Molecular FormulaC12H14Cl3NO2
Molecular Weight310.61 g/mol
Exact Mass309.01
IUPAC Name(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine
SMILESCC(C)(C)c1ccc2c(c1)O[C@@](N)(C(Cl)(Cl)Cl)O2
InChIInChI=1S/C12H14Cl3NO2/c1-10(2,3)7-4-5-8-9(6-7)18-12(16,17-8)11(13,14)15/h4-6H,16H2,1-3H3/t12-/m1/s1
InChIKeyMRCKVZPVLJSTCC-GFCCVEGCSA-N
XLogP3.74
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.61
LogP ≤ 53.74
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 (2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine?
The IUPAC name of (2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine (CID 821538) is (2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine.
What is the SMILES notation for (2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine?
The canonical SMILES for (2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine is CC(C)(C)c1ccc2c(c1)O[C@@](N)(C(Cl)(Cl)Cl)O2.
What is the InChIKey of (2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine?
The InChIKey is MRCKVZPVLJSTCC-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H14Cl3NO2/c1-10(2,3)7-4-5-8-9(6-7)18-12(16,17-8)11(13,14)15/h4-6H,16H2,1-3H3/t12-/m1/s1.
What are the key properties of (2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine?
(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine has a molecular weight of 310.61 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine is sourced from PubChem (CID 821538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).