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

C9H5F6NO — CID 11687511

IUPAC1-[2,6-bis(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C9H5F6NO/c1-4(17)5-2-3-6(8(10,11)12)16-7(5)9(13,14)15/h2-3H,1H3
InChIKeyJQCJZNZYLUDQQV-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.32
Rot. Bonds1

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

1-[2,6-bis(trifluoromethyl)-3-pyridinyl]ethanone (PubChem CID 11687511) has the molecular formula C9H5F6NO and a molecular weight of 257.13 g/mol. Its IUPAC name is 1-[2,6-bis(trifluoromethyl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[2,6-bis(trifluoromethyl)-3-pyridinyl]ethanone
PubChem CID11687511
Molecular FormulaC9H5F6NO
Molecular Weight257.13 g/mol
Exact Mass257.03
IUPAC Name1-[2,6-bis(trifluoromethyl)-3-pyridinyl]ethanone
SMILESCC(=O)c1ccc(C(F)(F)F)nc1C(F)(F)F
InChIInChI=1S/C9H5F6NO/c1-4(17)5-2-3-6(8(10,11)12)16-7(5)9(13,14)15/h2-3H,1H3
InChIKeyJQCJZNZYLUDQQV-UHFFFAOYSA-N
XLogP3.32
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(trifluoromethyl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[2,6-bis(trifluoromethyl)-3-pyridinyl]ethanone (CID 11687511) is 1-[2,6-bis(trifluoromethyl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[2,6-bis(trifluoromethyl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[2,6-bis(trifluoromethyl)-3-pyridinyl]ethanone is CC(=O)c1ccc(C(F)(F)F)nc1C(F)(F)F.
What is the InChIKey of 1-[2,6-bis(trifluoromethyl)-3-pyridinyl]ethanone?
The InChIKey is JQCJZNZYLUDQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NO/c1-4(17)5-2-3-6(8(10,11)12)16-7(5)9(13,14)15/h2-3H,1H3.
What are the key properties of 1-[2,6-bis(trifluoromethyl)-3-pyridinyl]ethanone?
1-[2,6-bis(trifluoromethyl)-3-pyridinyl]ethanone has a molecular weight of 257.13 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(trifluoromethyl)-3-pyridinyl]ethanone is sourced from PubChem (CID 11687511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).