2,2,2-trichloroethyl N-(2,6-dicyclopropyl-3,5-dimethyl-4-pyridinyl)carbamate

C16H19Cl3N2O2 — CID 146618652

IUPAC2,2,2-trichloroethyl N-(2,6-dicyclopropyl-3,5-dimethyl-4-pyridinyl)carbamate
SMILESCc1c(C2CC2)nc(C2CC2)c(C)c1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H19Cl3N2O2/c1-8-12(21-15(22)23-7-16(17,18)19)9(2)14(11-5-6-11)20-13(8)10-3-4-10/h10-11H,3-7H2,1-2H3,(H,20,21,22)
InChIKeyGVSKLWHOLGAWBO-UHFFFAOYSA-N
MW377.70 g/mol
LogP5.37
Rot. Bonds4

About 2,2,2-trichloroethyl N-(2,6-dicyclopropyl-3,5-dimethyl-4-pyridinyl)carbamate

2,2,2-trichloroethyl N-(2,6-dicyclopropyl-3,5-dimethyl-4-pyridinyl)carbamate (PubChem CID 146618652) has the molecular formula C16H19Cl3N2O2 and a molecular weight of 377.70 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-(2,6-dicyclopropyl-3,5-dimethyl-4-pyridinyl)carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-(2,6-dicyclopropyl-3,5-dimethyl-4-pyridinyl)carbamate
PubChem CID146618652
Molecular FormulaC16H19Cl3N2O2
Molecular Weight377.70 g/mol
Exact Mass376.05
IUPAC Name2,2,2-trichloroethyl N-(2,6-dicyclopropyl-3,5-dimethyl-4-pyridinyl)carbamate
SMILESCc1c(C2CC2)nc(C2CC2)c(C)c1NC(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C16H19Cl3N2O2/c1-8-12(21-15(22)23-7-16(17,18)19)9(2)14(11-5-6-11)20-13(8)10-3-4-10/h10-11H,3-7H2,1-2H3,(H,20,21,22)
InChIKeyGVSKLWHOLGAWBO-UHFFFAOYSA-N
XLogP5.37
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.70
LogP ≤ 55.37
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 2,2,2-trichloroethyl N-(2,6-dicyclopropyl-3,5-dimethyl-4-pyridinyl)carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-(2,6-dicyclopropyl-3,5-dimethyl-4-pyridinyl)carbamate (CID 146618652) is 2,2,2-trichloroethyl N-(2,6-dicyclopropyl-3,5-dimethyl-4-pyridinyl)carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-(2,6-dicyclopropyl-3,5-dimethyl-4-pyridinyl)carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-(2,6-dicyclopropyl-3,5-dimethyl-4-pyridinyl)carbamate is Cc1c(C2CC2)nc(C2CC2)c(C)c1NC(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-(2,6-dicyclopropyl-3,5-dimethyl-4-pyridinyl)carbamate?
The InChIKey is GVSKLWHOLGAWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3N2O2/c1-8-12(21-15(22)23-7-16(17,18)19)9(2)14(11-5-6-11)20-13(8)10-3-4-10/h10-11H,3-7H2,1-2H3,(H,20,21,22).
What are the key properties of 2,2,2-trichloroethyl N-(2,6-dicyclopropyl-3,5-dimethyl-4-pyridinyl)carbamate?
2,2,2-trichloroethyl N-(2,6-dicyclopropyl-3,5-dimethyl-4-pyridinyl)carbamate has a molecular weight of 377.70 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-(2,6-dicyclopropyl-3,5-dimethyl-4-pyridinyl)carbamate is sourced from PubChem (CID 146618652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).