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

C13H10F6N3O4S+ — CID 154673799

IUPACmethyl 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
SMILESCOC(=O)C(F)(F)F.O=C(O)C[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C10H6F3N3O2S.C3H3F3O2/c11-10(12,13)9-14-8(19-15-9)6-1-3-16(4-2-6)5-7(17)18;1-8-2(7)3(4,5)6/h1-4H,5H2;1H3/p+1
InChIKeyKTJVJLRNMPYSIT-UHFFFAOYSA-O
MW418.30 g/mol
LogP2.32
Rot. Bonds3

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

methyl 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid (PubChem CID 154673799) has the molecular formula C13H10F6N3O4S+ and a molecular weight of 418.30 g/mol. Its IUPAC name is methyl 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Namemethyl 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
PubChem CID154673799
Molecular FormulaC13H10F6N3O4S+
Molecular Weight418.30 g/mol
Exact Mass418.03
IUPAC Namemethyl 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
SMILESCOC(=O)C(F)(F)F.O=C(O)C[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C10H6F3N3O2S.C3H3F3O2/c11-10(12,13)9-14-8(19-15-9)6-1-3-16(4-2-6)5-7(17)18;1-8-2(7)3(4,5)6/h1-4H,5H2;1H3/p+1
InChIKeyKTJVJLRNMPYSIT-UHFFFAOYSA-O
XLogP2.32
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
The IUPAC name of methyl 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid (CID 154673799) is methyl 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid.
What is the SMILES notation for methyl 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
The canonical SMILES for methyl 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid is COC(=O)C(F)(F)F.O=C(O)C[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1.
What is the InChIKey of methyl 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
The InChIKey is KTJVJLRNMPYSIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H6F3N3O2S.C3H3F3O2/c11-10(12,13)9-14-8(19-15-9)6-1-3-16(4-2-6)5-7(17)18;1-8-2(7)3(4,5)6/h1-4H,5H2;1H3/p+1.
What are the key properties of methyl 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
methyl 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid has a molecular weight of 418.30 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,2-trifluoroacetate;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 154673799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).