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

C14H12F6N3O3S+ — CID 154673800

IUPAC3,3,3-trifluoro-2-methoxyprop-1-ene;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
SMILESC=C(OC)C(F)(F)F.O=C(O)C[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C10H6F3N3O2S.C4H5F3O/c11-10(12,13)9-14-8(19-15-9)6-1-3-16(4-2-6)5-7(17)18;1-3(8-2)4(5,6)7/h1-4H,5H2;1H2,2H3/p+1
InChIKeyWBWMJEQGUZRBSL-UHFFFAOYSA-O
MW416.32 g/mol
LogP3.30
Rot. Bonds4

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

3,3,3-trifluoro-2-methoxyprop-1-ene;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid (PubChem CID 154673800) has the molecular formula C14H12F6N3O3S+ and a molecular weight of 416.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methoxyprop-1-ene;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methoxyprop-1-ene;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
PubChem CID154673800
Molecular FormulaC14H12F6N3O3S+
Molecular Weight416.32 g/mol
Exact Mass416.05
IUPAC Name3,3,3-trifluoro-2-methoxyprop-1-ene;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid
SMILESC=C(OC)C(F)(F)F.O=C(O)C[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1
InChIInChI=1S/C10H6F3N3O2S.C4H5F3O/c11-10(12,13)9-14-8(19-15-9)6-1-3-16(4-2-6)5-7(17)18;1-3(8-2)4(5,6)7/h1-4H,5H2;1H2,2H3/p+1
InChIKeyWBWMJEQGUZRBSL-UHFFFAOYSA-O
XLogP3.30
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methoxyprop-1-ene;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
The IUPAC name of 3,3,3-trifluoro-2-methoxyprop-1-ene;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid (CID 154673800) is 3,3,3-trifluoro-2-methoxyprop-1-ene;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methoxyprop-1-ene;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methoxyprop-1-ene;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid is C=C(OC)C(F)(F)F.O=C(O)C[n+]1ccc(-c2nc(C(F)(F)F)ns2)cc1.
What is the InChIKey of 3,3,3-trifluoro-2-methoxyprop-1-ene;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
The InChIKey is WBWMJEQGUZRBSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H6F3N3O2S.C4H5F3O/c11-10(12,13)9-14-8(19-15-9)6-1-3-16(4-2-6)5-7(17)18;1-3(8-2)4(5,6)7/h1-4H,5H2;1H2,2H3/p+1.
What are the key properties of 3,3,3-trifluoro-2-methoxyprop-1-ene;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid?
3,3,3-trifluoro-2-methoxyprop-1-ene;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid has a molecular weight of 416.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methoxyprop-1-ene;2-[4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyridin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 154673800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).