2,2,2-trichloroethyl N-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate

C15H16Cl3F3N2O2 — CID 146618252

IUPAC2,2,2-trichloroethyl N-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate
SMILESCCc1c(CC(F)(F)F)nc2c(c1NC(=O)OCC(Cl)(Cl)Cl)CCC2
InChIInChI=1S/C15H16Cl3F3N2O2/c1-2-8-11(6-15(19,20)21)22-10-5-3-4-9(10)12(8)23-13(24)25-7-14(16,17)18/h2-7H2,1H3,(H,22,23,24)
InChIKeyWRPGQASESSAXCC-UHFFFAOYSA-N
MW419.66 g/mol
LogP5.16
Rot. Bonds4

About 2,2,2-trichloroethyl N-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate

2,2,2-trichloroethyl N-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate (PubChem CID 146618252) has the molecular formula C15H16Cl3F3N2O2 and a molecular weight of 419.66 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate
PubChem CID146618252
Molecular FormulaC15H16Cl3F3N2O2
Molecular Weight419.66 g/mol
Exact Mass418.02
IUPAC Name2,2,2-trichloroethyl N-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate
SMILESCCc1c(CC(F)(F)F)nc2c(c1NC(=O)OCC(Cl)(Cl)Cl)CCC2
InChIInChI=1S/C15H16Cl3F3N2O2/c1-2-8-11(6-15(19,20)21)22-10-5-3-4-9(10)12(8)23-13(24)25-7-14(16,17)18/h2-7H2,1H3,(H,22,23,24)
InChIKeyWRPGQASESSAXCC-UHFFFAOYSA-N
XLogP5.16
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.66
LogP ≤ 55.16
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-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate (CID 146618252) is 2,2,2-trichloroethyl N-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate is CCc1c(CC(F)(F)F)nc2c(c1NC(=O)OCC(Cl)(Cl)Cl)CCC2.
What is the InChIKey of 2,2,2-trichloroethyl N-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate?
The InChIKey is WRPGQASESSAXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl3F3N2O2/c1-2-8-11(6-15(19,20)21)22-10-5-3-4-9(10)12(8)23-13(24)25-7-14(16,17)18/h2-7H2,1H3,(H,22,23,24).
What are the key properties of 2,2,2-trichloroethyl N-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate?
2,2,2-trichloroethyl N-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate has a molecular weight of 419.66 g/mol, XLogP of 5.16, 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-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate is sourced from PubChem (CID 146618252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).