1-[4-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone

C8H7F3NO+ — CID 163489348

IUPAC1-[4-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone
SMILESCC(=O)c1c[nH+]ccc1C(F)(F)F
InChIInChI=1S/C8H6F3NO/c1-5(13)6-4-12-3-2-7(6)8(9,10)11/h2-4H,1H3/p+1
InChIKeyCLFZUPPNZLYDKP-UHFFFAOYSA-O
MW190.14 g/mol
LogP1.72
Rot. Bonds1

About 1-[4-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone

1-[4-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone (PubChem CID 163489348) has the molecular formula C8H7F3NO+ and a molecular weight of 190.14 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone
PubChem CID163489348
Molecular FormulaC8H7F3NO+
Molecular Weight190.14 g/mol
Exact Mass190.05
IUPAC Name1-[4-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone
SMILESCC(=O)c1c[nH+]ccc1C(F)(F)F
InChIInChI=1S/C8H6F3NO/c1-5(13)6-4-12-3-2-7(6)8(9,10)11/h2-4H,1H3/p+1
InChIKeyCLFZUPPNZLYDKP-UHFFFAOYSA-O
XLogP1.72
TPSA31.21 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.14
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone?
The IUPAC name of 1-[4-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone (CID 163489348) is 1-[4-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone.
What is the SMILES notation for 1-[4-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone?
The canonical SMILES for 1-[4-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone is CC(=O)c1c[nH+]ccc1C(F)(F)F.
What is the InChIKey of 1-[4-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone?
The InChIKey is CLFZUPPNZLYDKP-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H6F3NO/c1-5(13)6-4-12-3-2-7(6)8(9,10)11/h2-4H,1H3/p+1.
What are the key properties of 1-[4-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone?
1-[4-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone has a molecular weight of 190.14 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone is sourced from PubChem (CID 163489348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).