oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane

C16H18F3NO4 — CID 19802633

IUPACoxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cccc(C2CN3CCC2CC3)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H16F3N.C2H2O4/c15-14(16,17)12-3-1-2-11(8-12)13-9-18-6-4-10(13)5-7-18;3-1(4)2(5)6/h1-3,8,10,13H,4-7,9H2;(H,3,4)(H,5,6)
InChIKeySKQLMGCNLOVXQV-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.67
Rot. Bonds1

About oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane

oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane (PubChem CID 19802633) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Nameoxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane
PubChem CID19802633
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Nameoxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane
SMILESFC(F)(F)c1cccc(C2CN3CCC2CC3)c1.O=C(O)C(=O)O
InChIInChI=1S/C14H16F3N.C2H2O4/c15-14(16,17)12-3-1-2-11(8-12)13-9-18-6-4-10(13)5-7-18;3-1(4)2(5)6/h1-3,8,10,13H,4-7,9H2;(H,3,4)(H,5,6)
InChIKeySKQLMGCNLOVXQV-UHFFFAOYSA-N
XLogP2.67
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane (CID 19802633) is oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane is FC(F)(F)c1cccc(C2CN3CCC2CC3)c1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is SKQLMGCNLOVXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N.C2H2O4/c15-14(16,17)12-3-1-2-11(8-12)13-9-18-6-4-10(13)5-7-18;3-1(4)2(5)6/h1-3,8,10,13H,4-7,9H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane?
oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 345.32 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19802633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).