[(3-chloro-2,2-dimethylpropanoyl)-[(2-chlorophenyl)methyl]amino] 2,2,2-trichloroethyl carbonate

C15H16Cl5NO4 — CID 13192538

IUPAC[(3-chloro-2,2-dimethylpropanoyl)-[(2-chlorophenyl)methyl]amino] 2,2,2-trichloroethyl carbonate
SMILESCC(C)(CCl)C(=O)N(Cc1ccccc1Cl)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C15H16Cl5NO4/c1-14(2,8-16)12(22)21(7-10-5-3-4-6-11(10)17)25-13(23)24-9-15(18,19)20/h3-6H,7-9H2,1-2H3
InChIKeyQEBUEBAZVVLJIK-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.37
Rot. Bonds5

About [(3-chloro-2,2-dimethylpropanoyl)-[(2-chlorophenyl)methyl]amino] 2,2,2-trichloroethyl carbonate

[(3-chloro-2,2-dimethylpropanoyl)-[(2-chlorophenyl)methyl]amino] 2,2,2-trichloroethyl carbonate (PubChem CID 13192538) has the molecular formula C15H16Cl5NO4 and a molecular weight of 451.56 g/mol. Its IUPAC name is [(3-chloro-2,2-dimethylpropanoyl)-[(2-chlorophenyl)methyl]amino] 2,2,2-trichloroethyl carbonate.

Molecular Properties

Compound Name[(3-chloro-2,2-dimethylpropanoyl)-[(2-chlorophenyl)methyl]amino] 2,2,2-trichloroethyl carbonate
PubChem CID13192538
Molecular FormulaC15H16Cl5NO4
Molecular Weight451.56 g/mol
Exact Mass448.95
IUPAC Name[(3-chloro-2,2-dimethylpropanoyl)-[(2-chlorophenyl)methyl]amino] 2,2,2-trichloroethyl carbonate
SMILESCC(C)(CCl)C(=O)N(Cc1ccccc1Cl)OC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C15H16Cl5NO4/c1-14(2,8-16)12(22)21(7-10-5-3-4-6-11(10)17)25-13(23)24-9-15(18,19)20/h3-6H,7-9H2,1-2H3
InChIKeyQEBUEBAZVVLJIK-UHFFFAOYSA-N
XLogP5.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3-chloro-2,2-dimethylpropanoyl)-[(2-chlorophenyl)methyl]amino] 2,2,2-trichloroethyl carbonate?
The IUPAC name of [(3-chloro-2,2-dimethylpropanoyl)-[(2-chlorophenyl)methyl]amino] 2,2,2-trichloroethyl carbonate (CID 13192538) is [(3-chloro-2,2-dimethylpropanoyl)-[(2-chlorophenyl)methyl]amino] 2,2,2-trichloroethyl carbonate.
What is the SMILES notation for [(3-chloro-2,2-dimethylpropanoyl)-[(2-chlorophenyl)methyl]amino] 2,2,2-trichloroethyl carbonate?
The canonical SMILES for [(3-chloro-2,2-dimethylpropanoyl)-[(2-chlorophenyl)methyl]amino] 2,2,2-trichloroethyl carbonate is CC(C)(CCl)C(=O)N(Cc1ccccc1Cl)OC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of [(3-chloro-2,2-dimethylpropanoyl)-[(2-chlorophenyl)methyl]amino] 2,2,2-trichloroethyl carbonate?
The InChIKey is QEBUEBAZVVLJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl5NO4/c1-14(2,8-16)12(22)21(7-10-5-3-4-6-11(10)17)25-13(23)24-9-15(18,19)20/h3-6H,7-9H2,1-2H3.
What are the key properties of [(3-chloro-2,2-dimethylpropanoyl)-[(2-chlorophenyl)methyl]amino] 2,2,2-trichloroethyl carbonate?
[(3-chloro-2,2-dimethylpropanoyl)-[(2-chlorophenyl)methyl]amino] 2,2,2-trichloroethyl carbonate has a molecular weight of 451.56 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chloro-2,2-dimethylpropanoyl)-[(2-chlorophenyl)methyl]amino] 2,2,2-trichloroethyl carbonate is sourced from PubChem (CID 13192538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).