2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]pyridin-1-ium-1-yl]acetic acid

C12H9F3N3O2+ — CID 154673594

IUPAC2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]pyridin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[n+]1ccc(-c2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H8F3N3O2/c13-12(14,15)9-1-4-16-11(17-9)8-2-5-18(6-3-8)7-10(19)20/h1-6H,7H2/p+1
InChIKeySTBDKWCFNDAKRJ-UHFFFAOYSA-O
MW284.22 g/mol
LogP1.53
Rot. Bonds3

About 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]pyridin-1-ium-1-yl]acetic acid

2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]pyridin-1-ium-1-yl]acetic acid (PubChem CID 154673594) has the molecular formula C12H9F3N3O2+ and a molecular weight of 284.22 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]pyridin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]pyridin-1-ium-1-yl]acetic acid
PubChem CID154673594
Molecular FormulaC12H9F3N3O2+
Molecular Weight284.22 g/mol
Exact Mass284.06
IUPAC Name2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]pyridin-1-ium-1-yl]acetic acid
SMILESO=C(O)C[n+]1ccc(-c2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C12H8F3N3O2/c13-12(14,15)9-1-4-16-11(17-9)8-2-5-18(6-3-8)7-10(19)20/h1-6H,7H2/p+1
InChIKeySTBDKWCFNDAKRJ-UHFFFAOYSA-O
XLogP1.53
TPSA66.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-Fluorophenyl)pyrimidine-2-carboxylic acid
CID 82661260
4-(3,4-Difluorophenyl)pyrimidine-2-carboxylic acid
CID 117523700
4-(3-Fluoro-4-methylphenyl)pyrimidine-2-carboxylic acid
CID 134137782
4-(2,4-Difluorophenyl)pyrimidine-2-carboxylic acid
CID 116899750
4-(3-Methylphenyl)pyrimidine-2-carboxylic acid
CID 131479729
4-[3-(Trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid
CID 134151332
4-[4-Fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid
CID 134154503
4-[2-(Trifluoromethyl)phenyl]pyrimidine-2-carboxylic acid
CID 134146980
2-[2-Hydroxyethyl-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]ethanol
CID 12764720
2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 48931655
N-(3-methoxypropyl)-N-methyl-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 56791758
1-Methoxy-3-[methyl-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-ol
CID 72011396

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]pyridin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]pyridin-1-ium-1-yl]acetic acid (CID 154673594) is 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]pyridin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]pyridin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]pyridin-1-ium-1-yl]acetic acid is O=C(O)C[n+]1ccc(-c2nccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]pyridin-1-ium-1-yl]acetic acid?
The InChIKey is STBDKWCFNDAKRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H8F3N3O2/c13-12(14,15)9-1-4-16-11(17-9)8-2-5-18(6-3-8)7-10(19)20/h1-6H,7H2/p+1.
What are the key properties of 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]pyridin-1-ium-1-yl]acetic acid?
2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]pyridin-1-ium-1-yl]acetic acid has a molecular weight of 284.22 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]pyridin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 154673594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).