[1-[2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl-4-pyridinyl]-2,2,2-trifluoroethyl] N-propylcarbamate

C21H24ClF3N2O3 — CID 10275329

IUPAC[1-[2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl-4-pyridinyl]-2,2,2-trifluoroethyl] N-propylcarbamate
SMILESCCCNC(=O)OC(c1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C)C(F)(F)F
InChIInChI=1S/C21H24ClF3N2O3/c1-6-7-26-20(28)30-18(21(23,24)25)16-10-13(4)27-19(14(16)5)29-17-11(2)8-15(22)9-12(17)3/h8-10,18H,6-7H2,1-5H3,(H,26,28)
InChIKeyYTRYKTSYRUYSNS-UHFFFAOYSA-N
MW444.88 g/mol
LogP6.50
Rot. Bonds6

About [1-[2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl-4-pyridinyl]-2,2,2-trifluoroethyl] N-propylcarbamate

[1-[2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl-4-pyridinyl]-2,2,2-trifluoroethyl] N-propylcarbamate (PubChem CID 10275329) has the molecular formula C21H24ClF3N2O3 and a molecular weight of 444.88 g/mol. Its IUPAC name is [1-[2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl-4-pyridinyl]-2,2,2-trifluoroethyl] N-propylcarbamate.

Molecular Properties

Compound Name[1-[2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl-4-pyridinyl]-2,2,2-trifluoroethyl] N-propylcarbamate
PubChem CID10275329
Molecular FormulaC21H24ClF3N2O3
Molecular Weight444.88 g/mol
Exact Mass444.14
IUPAC Name[1-[2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl-4-pyridinyl]-2,2,2-trifluoroethyl] N-propylcarbamate
SMILESCCCNC(=O)OC(c1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C)C(F)(F)F
InChIInChI=1S/C21H24ClF3N2O3/c1-6-7-26-20(28)30-18(21(23,24)25)16-10-13(4)27-19(14(16)5)29-17-11(2)8-15(22)9-12(17)3/h8-10,18H,6-7H2,1-5H3,(H,26,28)
InChIKeyYTRYKTSYRUYSNS-UHFFFAOYSA-N
XLogP6.50
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.88
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl-4-pyridinyl]-2,2,2-trifluoroethyl] N-propylcarbamate?
The IUPAC name of [1-[2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl-4-pyridinyl]-2,2,2-trifluoroethyl] N-propylcarbamate (CID 10275329) is [1-[2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl-4-pyridinyl]-2,2,2-trifluoroethyl] N-propylcarbamate.
What is the SMILES notation for [1-[2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl-4-pyridinyl]-2,2,2-trifluoroethyl] N-propylcarbamate?
The canonical SMILES for [1-[2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl-4-pyridinyl]-2,2,2-trifluoroethyl] N-propylcarbamate is CCCNC(=O)OC(c1cc(C)nc(Oc2c(C)cc(Cl)cc2C)c1C)C(F)(F)F.
What is the InChIKey of [1-[2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl-4-pyridinyl]-2,2,2-trifluoroethyl] N-propylcarbamate?
The InChIKey is YTRYKTSYRUYSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2O3/c1-6-7-26-20(28)30-18(21(23,24)25)16-10-13(4)27-19(14(16)5)29-17-11(2)8-15(22)9-12(17)3/h8-10,18H,6-7H2,1-5H3,(H,26,28).
What are the key properties of [1-[2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl-4-pyridinyl]-2,2,2-trifluoroethyl] N-propylcarbamate?
[1-[2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl-4-pyridinyl]-2,2,2-trifluoroethyl] N-propylcarbamate has a molecular weight of 444.88 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-chloro-2,6-dimethylphenoxy)-3,6-dimethyl-4-pyridinyl]-2,2,2-trifluoroethyl] N-propylcarbamate is sourced from PubChem (CID 10275329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).