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

C13H13Cl3F2N2O2 — CID 146618237

IUPAC2,2,2-trichloroethyl N-[2-(difluoromethyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate
SMILESCc1c(C(F)F)nc2c(c1NC(=O)OCC(Cl)(Cl)Cl)CCC2
InChIInChI=1S/C13H13Cl3F2N2O2/c1-6-9(20-12(21)22-5-13(14,15)16)7-3-2-4-8(7)19-10(6)11(17)18/h11H,2-5H2,1H3,(H,19,20,21)
InChIKeyNVIDKHDJDYRJMC-UHFFFAOYSA-N
MW373.61 g/mol
LogP4.74
Rot. Bonds3

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

2,2,2-trichloroethyl N-[2-(difluoromethyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate (PubChem CID 146618237) has the molecular formula C13H13Cl3F2N2O2 and a molecular weight of 373.61 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[2-(difluoromethyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[2-(difluoromethyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate
PubChem CID146618237
Molecular FormulaC13H13Cl3F2N2O2
Molecular Weight373.61 g/mol
Exact Mass372.00
IUPAC Name2,2,2-trichloroethyl N-[2-(difluoromethyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate
SMILESCc1c(C(F)F)nc2c(c1NC(=O)OCC(Cl)(Cl)Cl)CCC2
InChIInChI=1S/C13H13Cl3F2N2O2/c1-6-9(20-12(21)22-5-13(14,15)16)7-3-2-4-8(7)19-10(6)11(17)18/h11H,2-5H2,1H3,(H,19,20,21)
InChIKeyNVIDKHDJDYRJMC-UHFFFAOYSA-N
XLogP4.74
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.61
LogP ≤ 54.74
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 2,2,2-trichloroethyl N-[2-(difluoromethyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[2-(difluoromethyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate (CID 146618237) is 2,2,2-trichloroethyl N-[2-(difluoromethyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[2-(difluoromethyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[2-(difluoromethyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate is Cc1c(C(F)F)nc2c(c1NC(=O)OCC(Cl)(Cl)Cl)CCC2.
What is the InChIKey of 2,2,2-trichloroethyl N-[2-(difluoromethyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate?
The InChIKey is NVIDKHDJDYRJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3F2N2O2/c1-6-9(20-12(21)22-5-13(14,15)16)7-3-2-4-8(7)19-10(6)11(17)18/h11H,2-5H2,1H3,(H,19,20,21).
What are the key properties of 2,2,2-trichloroethyl N-[2-(difluoromethyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate?
2,2,2-trichloroethyl N-[2-(difluoromethyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate has a molecular weight of 373.61 g/mol, XLogP of 4.74, 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-[2-(difluoromethyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]carbamate is sourced from PubChem (CID 146618237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).