2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone

C8H4Cl2F3NO — CID 53416731

IUPAC2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESO=C(CCl)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C8H4Cl2F3NO/c9-3-5(15)4-1-2-6(8(11,12)13)14-7(4)10/h1-2H,3H2
InChIKeyKJBLDQHYODEUAE-UHFFFAOYSA-N
MW258.03 g/mol
LogP3.18
Rot. Bonds2

About 2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone

2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone (PubChem CID 53416731) has the molecular formula C8H4Cl2F3NO and a molecular weight of 258.03 g/mol. Its IUPAC name is 2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone
PubChem CID53416731
Molecular FormulaC8H4Cl2F3NO
Molecular Weight258.03 g/mol
Exact Mass256.96
IUPAC Name2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone
SMILESO=C(CCl)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C8H4Cl2F3NO/c9-3-5(15)4-1-2-6(8(11,12)13)14-7(4)10/h1-2H,3H2
InChIKeyKJBLDQHYODEUAE-UHFFFAOYSA-N
XLogP3.18
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.03
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone?
The IUPAC name of 2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone (CID 53416731) is 2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone is O=C(CCl)c1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of 2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone?
The InChIKey is KJBLDQHYODEUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2F3NO/c9-3-5(15)4-1-2-6(8(11,12)13)14-7(4)10/h1-2H,3H2.
What are the key properties of 2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone?
2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone has a molecular weight of 258.03 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 53416731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).