2,2,2-trifluoroacetic acid;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid

C12H8F6N3O4S+ — CID 165053662

IUPAC2,2,2-trifluoroacetic acid;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C10H6F3N3O2S.C2HF3O2/c11-10(12,13)9-14-8(19-15-9)6-1-3-16(4-2-6)5-7(17)18;3-2(4,5)1(6)7/h1-4H,5H2;(H,6,7)/p+1
InChIKeyCJDOZZWLXWHLTJ-UHFFFAOYSA-O
MW404.27 g/mol
LogP2.23
Rot. Bonds3

About 2,2,2-trifluoroacetic acid;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid

2,2,2-trifluoroacetic acid;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid (PubChem CID 165053662) has the molecular formula C12H8F6N3O4S+ and a molecular weight of 404.27 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
PubChem CID165053662
Molecular FormulaC12H8F6N3O4S+
Molecular Weight404.27 g/mol
Exact Mass404.01
IUPAC Name2,2,2-trifluoroacetic acid;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C10H6F3N3O2S.C2HF3O2/c11-10(12,13)9-14-8(19-15-9)6-1-3-16(4-2-6)5-7(17)18;3-2(4,5)1(6)7/h1-4H,5H2;(H,6,7)/p+1
InChIKeyCJDOZZWLXWHLTJ-UHFFFAOYSA-O
XLogP2.23
TPSA104.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 52.23
H-Bond Donors ≤ 52
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 2,2,2-trifluoroacetic acid;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
The IUPAC name of 2,2,2-trifluoroacetic acid;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid (CID 165053662) is 2,2,2-trifluoroacetic acid;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid is O=C(O)C(F)(F)F.O=C(O)C[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
The InChIKey is CJDOZZWLXWHLTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H6F3N3O2S.C2HF3O2/c11-10(12,13)9-14-8(19-15-9)6-1-3-16(4-2-6)5-7(17)18;3-2(4,5)1(6)7/h1-4H,5H2;(H,6,7)/p+1.
What are the key properties of 2,2,2-trifluoroacetic acid;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
2,2,2-trifluoroacetic acid;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid has a molecular weight of 404.27 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 165053662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).