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

C14H14Cl3F3N2O2 — CID 146618647

IUPAC2,2,2-trichloroethyl N-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate
SMILESCCc1c(C(F)(F)F)nc2c(c1NC(=O)OCC(Cl)(Cl)Cl)CCC2
InChIInChI=1S/C14H14Cl3F3N2O2/c1-2-7-10(22-12(23)24-6-13(15,16)17)8-4-3-5-9(8)21-11(7)14(18,19)20/h2-6H2,1H3,(H,21,22,23)
InChIKeyDADOPDDPDBKWCT-UHFFFAOYSA-N
MW405.63 g/mol
LogP5.07
Rot. Bonds3

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

2,2,2-trichloroethyl N-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate (PubChem CID 146618647) has the molecular formula C14H14Cl3F3N2O2 and a molecular weight of 405.63 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate
PubChem CID146618647
Molecular FormulaC14H14Cl3F3N2O2
Molecular Weight405.63 g/mol
Exact Mass404.01
IUPAC Name2,2,2-trichloroethyl N-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate
SMILESCCc1c(C(F)(F)F)nc2c(c1NC(=O)OCC(Cl)(Cl)Cl)CCC2
InChIInChI=1S/C14H14Cl3F3N2O2/c1-2-7-10(22-12(23)24-6-13(15,16)17)8-4-3-5-9(8)21-11(7)14(18,19)20/h2-6H2,1H3,(H,21,22,23)
InChIKeyDADOPDDPDBKWCT-UHFFFAOYSA-N
XLogP5.07
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.63
LogP ≤ 55.07
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-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate (CID 146618647) is 2,2,2-trichloroethyl N-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate is CCc1c(C(F)(F)F)nc2c(c1NC(=O)OCC(Cl)(Cl)Cl)CCC2.
What is the InChIKey of 2,2,2-trichloroethyl N-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate?
The InChIKey is DADOPDDPDBKWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3F3N2O2/c1-2-7-10(22-12(23)24-6-13(15,16)17)8-4-3-5-9(8)21-11(7)14(18,19)20/h2-6H2,1H3,(H,21,22,23).
What are the key properties of 2,2,2-trichloroethyl N-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate?
2,2,2-trichloroethyl N-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate has a molecular weight of 405.63 g/mol, XLogP of 5.07, 3 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-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate is sourced from PubChem (CID 146618647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).