6-methyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-one

C7H7F3NO+ — CID 163718252

IUPAC6-methyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-one
SMILESCC1=CC=C(C(F)(F)F)C(=O)[NH2+]1
InChIInChI=1S/C7H6F3NO/c1-4-2-3-5(6(12)11-4)7(8,9)10/h2-3H,1H3,(H,11,12)/p+1
InChIKeyKPFVRGJJYZUOHH-UHFFFAOYSA-O
MW178.13 g/mol
LogP0.48
Rot. Bonds

About 6-methyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-one

6-methyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-one (PubChem CID 163718252) has the molecular formula C7H7F3NO+ and a molecular weight of 178.13 g/mol. Its IUPAC name is 6-methyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-one.

Molecular Properties

Compound Name6-methyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-one
PubChem CID163718252
Molecular FormulaC7H7F3NO+
Molecular Weight178.13 g/mol
Exact Mass178.05
IUPAC Name6-methyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-one
SMILESCC1=CC=C(C(F)(F)F)C(=O)[NH2+]1
InChIInChI=1S/C7H6F3NO/c1-4-2-3-5(6(12)11-4)7(8,9)10/h2-3H,1H3,(H,11,12)/p+1
InChIKeyKPFVRGJJYZUOHH-UHFFFAOYSA-O
XLogP0.48
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.13
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2(1H)-Pyridinone, 6-(trifluoromethyl)-
CID 10154195
2-Hydroxy-6-(trifluoromethyl)nicotinamide
CID 2775114
6-Methyl-4-(trifluoromethyl)pyridin-2(1H)-one
CID 2782992
2(1H)-Pyridinone, 3,6-dimethyl-
CID 579340
4-Methyl-6-(trifluoromethyl)pyridin-2(1H)-one
CID 10035141
4-methyl-6-(1,1,2,2,2-pentafluoroethyl)-1H-pyridin-2-one
CID 10105131
6-(Difluoromethyl)pyridin-2(1H)-one
CID 10441812
3,6-dimethyl-4-(trifluoromethyl)-1H-pyridin-2-one
CID 15210459
5,6-dimethyl-3-(trifluoromethyl)-1H-pyridin-2-one
CID 18723546
3,5-difluoro-6-methyl-1H-pyridin-2-one
CID 20602953
2(1H)-Pyridinone, 6-methyl-3-(trifluoromethyl)-
CID 20767670
4-Fluoro-6-methylpyridin-2-OL
CID 53408005

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-one?
The IUPAC name of 6-methyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-one (CID 163718252) is 6-methyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-one.
What is the SMILES notation for 6-methyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-one?
The canonical SMILES for 6-methyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-one is CC1=CC=C(C(F)(F)F)C(=O)[NH2+]1.
What is the InChIKey of 6-methyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-one?
The InChIKey is KPFVRGJJYZUOHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H6F3NO/c1-4-2-3-5(6(12)11-4)7(8,9)10/h2-3H,1H3,(H,11,12)/p+1.
What are the key properties of 6-methyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-one?
6-methyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-one has a molecular weight of 178.13 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-(trifluoromethyl)-1H-pyridin-1-ium-2-one is sourced from PubChem (CID 163718252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).