2-bromo-1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone;1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone

C16H9Br3F6N2O2 — CID 159268309

IUPAC2-bromo-1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone;1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC(=O)c1ncc(Br)cc1C(F)(F)F.O=C(CBr)c1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C8H4Br2F3NO.C8H5BrF3NO/c9-2-6(15)7-5(8(11,12)13)1-4(10)3-14-7;1-4(14)7-6(8(10,11)12)2-5(9)3-13-7/h1,3H,2H2;2-3H,1H3
InChIKeyKXJQUKPAVPJDHT-UHFFFAOYSA-N
MW614.96 g/mol
LogP6.51
Rot. Bonds3

About 2-bromo-1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone;1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone

2-bromo-1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone;1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 159268309) has the molecular formula C16H9Br3F6N2O2 and a molecular weight of 614.96 g/mol. Its IUPAC name is 2-bromo-1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone;1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone;1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone
PubChem CID159268309
Molecular FormulaC16H9Br3F6N2O2
Molecular Weight614.96 g/mol
Exact Mass611.81
IUPAC Name2-bromo-1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone;1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone
SMILESCC(=O)c1ncc(Br)cc1C(F)(F)F.O=C(CBr)c1ncc(Br)cc1C(F)(F)F
InChIInChI=1S/C8H4Br2F3NO.C8H5BrF3NO/c9-2-6(15)7-5(8(11,12)13)1-4(10)3-14-7;1-4(14)7-6(8(10,11)12)2-5(9)3-13-7/h1,3H,2H2;2-3H,1H3
InChIKeyKXJQUKPAVPJDHT-UHFFFAOYSA-N
XLogP6.51
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.96
LogP ≤ 56.51
H-Bond Donors ≤ 50
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-1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone;1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone?
The IUPAC name of 2-bromo-1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone;1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone (CID 159268309) is 2-bromo-1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone;1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 2-bromo-1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone;1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone?
The canonical SMILES for 2-bromo-1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone;1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone is CC(=O)c1ncc(Br)cc1C(F)(F)F.O=C(CBr)c1ncc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-bromo-1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone;1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone?
The InChIKey is KXJQUKPAVPJDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2F3NO.C8H5BrF3NO/c9-2-6(15)7-5(8(11,12)13)1-4(10)3-14-7;1-4(14)7-6(8(10,11)12)2-5(9)3-13-7/h1,3H,2H2;2-3H,1H3.
What are the key properties of 2-bromo-1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone;1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone?
2-bromo-1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone;1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 614.96 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone;1-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 159268309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).