2-fluoro-2-(4-pyrimidin-4-ylpyridin-1-ium-1-yl)acetic acid;methyl 2,2,2-trifluoroacetate

C14H12F4N3O4+ — CID 154673560

IUPAC2-fluoro-2-(4-pyrimidin-4-ylpyridin-1-ium-1-yl)acetic acid;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.O=C(O)C(F)[n+]1ccc(-c2ccncn2)cc1
InChIInChI=1S/C11H8FN3O2.C3H3F3O2/c12-10(11(16)17)15-5-2-8(3-6-15)9-1-4-13-7-14-9;1-8-2(7)3(4,5)6/h1-7,10H;1H3/p+1
InChIKeyCZNVXEBVVSCGSH-UHFFFAOYSA-O
MW362.26 g/mol
LogP1.71
Rot. Bonds3

About 2-fluoro-2-(4-pyrimidin-4-ylpyridin-1-ium-1-yl)acetic acid;methyl 2,2,2-trifluoroacetate

2-fluoro-2-(4-pyrimidin-4-ylpyridin-1-ium-1-yl)acetic acid;methyl 2,2,2-trifluoroacetate (PubChem CID 154673560) has the molecular formula C14H12F4N3O4+ and a molecular weight of 362.26 g/mol. Its IUPAC name is 2-fluoro-2-(4-pyrimidin-4-ylpyridin-1-ium-1-yl)acetic acid;methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-fluoro-2-(4-pyrimidin-4-ylpyridin-1-ium-1-yl)acetic acid;methyl 2,2,2-trifluoroacetate
PubChem CID154673560
Molecular FormulaC14H12F4N3O4+
Molecular Weight362.26 g/mol
Exact Mass362.08
IUPAC Name2-fluoro-2-(4-pyrimidin-4-ylpyridin-1-ium-1-yl)acetic acid;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.O=C(O)C(F)[n+]1ccc(-c2ccncn2)cc1
InChIInChI=1S/C11H8FN3O2.C3H3F3O2/c12-10(11(16)17)15-5-2-8(3-6-15)9-1-4-13-7-14-9;1-8-2(7)3(4,5)6/h1-7,10H;1H3/p+1
InChIKeyCZNVXEBVVSCGSH-UHFFFAOYSA-O
XLogP1.71
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(4-pyrimidin-4-ylpyridin-1-ium-1-yl)acetic acid;methyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-fluoro-2-(4-pyrimidin-4-ylpyridin-1-ium-1-yl)acetic acid;methyl 2,2,2-trifluoroacetate (CID 154673560) is 2-fluoro-2-(4-pyrimidin-4-ylpyridin-1-ium-1-yl)acetic acid;methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-fluoro-2-(4-pyrimidin-4-ylpyridin-1-ium-1-yl)acetic acid;methyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-fluoro-2-(4-pyrimidin-4-ylpyridin-1-ium-1-yl)acetic acid;methyl 2,2,2-trifluoroacetate is COC(=O)C(F)(F)F.O=C(O)C(F)[n+]1ccc(-c2ccncn2)cc1.
What is the InChIKey of 2-fluoro-2-(4-pyrimidin-4-ylpyridin-1-ium-1-yl)acetic acid;methyl 2,2,2-trifluoroacetate?
The InChIKey is CZNVXEBVVSCGSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H8FN3O2.C3H3F3O2/c12-10(11(16)17)15-5-2-8(3-6-15)9-1-4-13-7-14-9;1-8-2(7)3(4,5)6/h1-7,10H;1H3/p+1.
What are the key properties of 2-fluoro-2-(4-pyrimidin-4-ylpyridin-1-ium-1-yl)acetic acid;methyl 2,2,2-trifluoroacetate?
2-fluoro-2-(4-pyrimidin-4-ylpyridin-1-ium-1-yl)acetic acid;methyl 2,2,2-trifluoroacetate has a molecular weight of 362.26 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(4-pyrimidin-4-ylpyridin-1-ium-1-yl)acetic acid;methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 154673560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).