2,2,2-trichloroethyl N-(4-fluoro-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate

C14H14Cl3FN2O2 — CID 146618628

IUPAC2,2,2-trichloroethyl N-(4-fluoro-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate
SMILESO=C(Nc1c2c(nc3c1CCC3F)CCC2)OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H14Cl3FN2O2/c15-14(16,17)6-22-13(21)20-11-7-2-1-3-10(7)19-12-8(11)4-5-9(12)18/h9H,1-6H2,(H,19,20,21)
InChIKeyXJVHGUFZPLMOFN-UHFFFAOYSA-N
MW367.64 g/mol
LogP4.45
Rot. Bonds2

About 2,2,2-trichloroethyl N-(4-fluoro-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate

2,2,2-trichloroethyl N-(4-fluoro-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate (PubChem CID 146618628) has the molecular formula C14H14Cl3FN2O2 and a molecular weight of 367.64 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-(4-fluoro-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-(4-fluoro-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate
PubChem CID146618628
Molecular FormulaC14H14Cl3FN2O2
Molecular Weight367.64 g/mol
Exact Mass366.01
IUPAC Name2,2,2-trichloroethyl N-(4-fluoro-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate
SMILESO=C(Nc1c2c(nc3c1CCC3F)CCC2)OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H14Cl3FN2O2/c15-14(16,17)6-22-13(21)20-11-7-2-1-3-10(7)19-12-8(11)4-5-9(12)18/h9H,1-6H2,(H,19,20,21)
InChIKeyXJVHGUFZPLMOFN-UHFFFAOYSA-N
XLogP4.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.64
LogP ≤ 54.45
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-(4-fluoro-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-(4-fluoro-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate (CID 146618628) is 2,2,2-trichloroethyl N-(4-fluoro-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-(4-fluoro-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-(4-fluoro-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate is O=C(Nc1c2c(nc3c1CCC3F)CCC2)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-(4-fluoro-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate?
The InChIKey is XJVHGUFZPLMOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3FN2O2/c15-14(16,17)6-22-13(21)20-11-7-2-1-3-10(7)19-12-8(11)4-5-9(12)18/h9H,1-6H2,(H,19,20,21).
What are the key properties of 2,2,2-trichloroethyl N-(4-fluoro-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate?
2,2,2-trichloroethyl N-(4-fluoro-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate has a molecular weight of 367.64 g/mol, XLogP of 4.45, 2 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-(4-fluoro-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)carbamate is sourced from PubChem (CID 146618628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).