2-bromo-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide

C12H11BrF6N2O3 — CID 11589930

IUPAC2-bromo-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide
SMILESCc1cc(OCC(F)(F)F)c(NC(=O)CBr)c(OCC(F)(F)F)n1
InChIInChI=1S/C12H11BrF6N2O3/c1-6-2-7(23-4-11(14,15)16)9(21-8(22)3-13)10(20-6)24-5-12(17,18)19/h2H,3-5H2,1H3,(H,21,22)
InChIKeyGYNJGZPJGHVNSB-UHFFFAOYSA-N
MW425.12 g/mol
LogP3.61
Rot. Bonds6

About 2-bromo-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide

2-bromo-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide (PubChem CID 11589930) has the molecular formula C12H11BrF6N2O3 and a molecular weight of 425.12 g/mol. Its IUPAC name is 2-bromo-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide
PubChem CID11589930
Molecular FormulaC12H11BrF6N2O3
Molecular Weight425.12 g/mol
Exact Mass423.99
IUPAC Name2-bromo-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide
SMILESCc1cc(OCC(F)(F)F)c(NC(=O)CBr)c(OCC(F)(F)F)n1
InChIInChI=1S/C12H11BrF6N2O3/c1-6-2-7(23-4-11(14,15)16)9(21-8(22)3-13)10(20-6)24-5-12(17,18)19/h2H,3-5H2,1H3,(H,21,22)
InChIKeyGYNJGZPJGHVNSB-UHFFFAOYSA-N
XLogP3.61
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.12
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-bromo-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide?
The IUPAC name of 2-bromo-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide (CID 11589930) is 2-bromo-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-bromo-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide?
The canonical SMILES for 2-bromo-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide is Cc1cc(OCC(F)(F)F)c(NC(=O)CBr)c(OCC(F)(F)F)n1.
What is the InChIKey of 2-bromo-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide?
The InChIKey is GYNJGZPJGHVNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF6N2O3/c1-6-2-7(23-4-11(14,15)16)9(21-8(22)3-13)10(20-6)24-5-12(17,18)19/h2H,3-5H2,1H3,(H,21,22).
What are the key properties of 2-bromo-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide?
2-bromo-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide has a molecular weight of 425.12 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[6-methyl-2,4-bis(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide is sourced from PubChem (CID 11589930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).