3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C12H3F10N3O4 — CID 159589832

IUPAC3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESFc1ccc(-c2noc(C(F)(F)F)n2)cn1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H3F4N3O.C4F6O3/c9-5-2-1-4(3-13-5)6-14-7(16-15-6)8(10,11)12;5-3(6,7)1(11)13-2(12)4(8,9)10/h1-3H;
InChIKeyMKCDFNQZFAELJQ-UHFFFAOYSA-N
MW443.15 g/mol
LogP3.47
Rot. Bonds1

About 3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 159589832) has the molecular formula C12H3F10N3O4 and a molecular weight of 443.15 g/mol. Its IUPAC name is 3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID159589832
Molecular FormulaC12H3F10N3O4
Molecular Weight443.15 g/mol
Exact Mass443.00
IUPAC Name3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESFc1ccc(-c2noc(C(F)(F)F)n2)cn1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H3F4N3O.C4F6O3/c9-5-2-1-4(3-13-5)6-14-7(16-15-6)8(10,11)12;5-3(6,7)1(11)13-2(12)4(8,9)10/h1-3H;
InChIKeyMKCDFNQZFAELJQ-UHFFFAOYSA-N
XLogP3.47
TPSA95.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.15
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]propanamide
CID 129116524
3-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 175784176
N-methoxy-2-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]acetamide
CID 158004258
N',N'-dimethyl-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxamide
CID 137366751
1-(4-fluorophenyl)-3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]urea
CID 151255198
3-(2-methylsulfanylpyrimidin-5-yl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 142608878
6-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylic acid
CID 175784314
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 19847727
2-cyclopropyl-N-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methyl]acetamide
CID 137366430
2-cyclopentylsulfinyl-1-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]ethanone
CID 155192945
ethyl 5-[3-[[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]oxy]propyl]-1,2-oxazole-3-carboxylate
CID 162668207

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of 3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 159589832) is 3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is Fc1ccc(-c2noc(C(F)(F)F)n2)cn1.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is MKCDFNQZFAELJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4N3O.C4F6O3/c9-5-2-1-4(3-13-5)6-14-7(16-15-6)8(10,11)12;5-3(6,7)1(11)13-2(12)4(8,9)10/h1-3H;.
What are the key properties of 3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 443.15 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-oxadiazole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 159589832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).