oxalic acid;(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane

C14H16F3N3O4 — CID 18658625

IUPACoxalic acid;(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cncc([C@H]2CN3CCC2CC3)n1.O=C(O)C(=O)O
InChIInChI=1S/C12H14F3N3.C2H2O4/c13-12(14,15)11-6-16-5-10(17-11)9-7-18-3-1-8(9)2-4-18;3-1(4)2(5)6/h5-6,8-9H,1-4,7H2;(H,3,4)(H,5,6)/t9-;/m0./s1
InChIKeyABDXDMMNUZDEFP-FVGYRXGTSA-N
MW347.29 g/mol
LogP1.46
Rot. Bonds1

About oxalic acid;(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane

oxalic acid;(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 18658625) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is oxalic acid;(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Nameoxalic acid;(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane
PubChem CID18658625
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Nameoxalic acid;(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cncc([C@H]2CN3CCC2CC3)n1.O=C(O)C(=O)O
InChIInChI=1S/C12H14F3N3.C2H2O4/c13-12(14,15)11-6-16-5-10(17-11)9-7-18-3-1-8(9)2-4-18;3-1(4)2(5)6/h5-6,8-9H,1-4,7H2;(H,3,4)(H,5,6)/t9-;/m0./s1
InChIKeyABDXDMMNUZDEFP-FVGYRXGTSA-N
XLogP1.46
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane
CID 10220752
3-pyrimidin-5-yl-1-azabicyclo[2.2.2]octane
CID 15750249
6-[3-(trifluoromethyl)piperidin-1-yl]pyrazine-2-carboxylic acid
CID 66452127
3-phenyl-1-azabicyclo[2.2.2]octane
CID 604334
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 22243249
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]oxy]benzamide
CID 18383665
N-[6-(trifluoromethyl)-3-pyridinyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364808
N-[6-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 168753845
3-(4,6-dimethoxycyclohexa-1,3-dien-1-yl)-1-azabicyclo[2.2.2]octane;oxalic acid
CID 67862309
(3,4-dihydroxypiperidin-1-yl)-(4-phenylphenyl)methanone;ethane;6-(trifluoromethyl)pyrazin-2-amine
CID 178007758
1-(3,4-dihydroxypiperidin-1-yl)-2-methylbutan-1-one;6-(trifluoromethyl)pyrazin-2-amine
CID 178007692
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone
CID 99934532

Frequently Asked Questions

What is the IUPAC name of oxalic acid;(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of oxalic acid;(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane (CID 18658625) is oxalic acid;(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for oxalic acid;(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for oxalic acid;(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane is FC(F)(F)c1cncc([C@H]2CN3CCC2CC3)n1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is ABDXDMMNUZDEFP-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H14F3N3.C2H2O4/c13-12(14,15)11-6-16-5-10(17-11)9-7-18-3-1-8(9)2-4-18;3-1(4)2(5)6/h5-6,8-9H,1-4,7H2;(H,3,4)(H,5,6)/t9-;/m0./s1.
What are the key properties of oxalic acid;(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane?
oxalic acid;(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 347.29 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;(3R)-3-[6-(trifluoromethyl)pyrazin-2-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 18658625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).