1-(2,6-dichloro-3-pyridinyl)-2,2,2-trifluoroethanone

C7H2Cl2F3NO — CID 71301905

IUPAC1-(2,6-dichloro-3-pyridinyl)-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(Cl)nc1Cl)C(F)(F)F
InChIInChI=1S/C7H2Cl2F3NO/c8-4-2-1-3(6(9)13-4)5(14)7(10,11)12/h1-2H
InChIKeyBKGAIZCBHWRUGI-UHFFFAOYSA-N
MW244.00 g/mol
LogP3.13
Rot. Bonds1

About 1-(2,6-dichloro-3-pyridinyl)-2,2,2-trifluoroethanone

1-(2,6-dichloro-3-pyridinyl)-2,2,2-trifluoroethanone (PubChem CID 71301905) has the molecular formula C7H2Cl2F3NO and a molecular weight of 244.00 g/mol. Its IUPAC name is 1-(2,6-dichloro-3-pyridinyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2,6-dichloro-3-pyridinyl)-2,2,2-trifluoroethanone
PubChem CID71301905
Molecular FormulaC7H2Cl2F3NO
Molecular Weight244.00 g/mol
Exact Mass242.95
IUPAC Name1-(2,6-dichloro-3-pyridinyl)-2,2,2-trifluoroethanone
SMILESO=C(c1ccc(Cl)nc1Cl)C(F)(F)F
InChIInChI=1S/C7H2Cl2F3NO/c8-4-2-1-3(6(9)13-4)5(14)7(10,11)12/h1-2H
InChIKeyBKGAIZCBHWRUGI-UHFFFAOYSA-N
XLogP3.13
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.00
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-3-pyridinyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2,6-dichloro-3-pyridinyl)-2,2,2-trifluoroethanone (CID 71301905) is 1-(2,6-dichloro-3-pyridinyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2,6-dichloro-3-pyridinyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2,6-dichloro-3-pyridinyl)-2,2,2-trifluoroethanone is O=C(c1ccc(Cl)nc1Cl)C(F)(F)F.
What is the InChIKey of 1-(2,6-dichloro-3-pyridinyl)-2,2,2-trifluoroethanone?
The InChIKey is BKGAIZCBHWRUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl2F3NO/c8-4-2-1-3(6(9)13-4)5(14)7(10,11)12/h1-2H.
What are the key properties of 1-(2,6-dichloro-3-pyridinyl)-2,2,2-trifluoroethanone?
1-(2,6-dichloro-3-pyridinyl)-2,2,2-trifluoroethanone has a molecular weight of 244.00 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-3-pyridinyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 71301905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).