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

C16H18F3NO5 — CID 19802626

IUPACoxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESO=C(O)C(=O)O.OC1(c2cccc(C(F)(F)F)c2)CN2CCC1CC2
InChIInChI=1S/C14H16F3NO.C2H2O4/c15-14(16,17)12-3-1-2-11(8-12)13(19)9-18-6-4-10(13)5-7-18;3-1(4)2(5)6/h1-3,8,10,19H,4-7,9H2;(H,3,4)(H,5,6)
InChIKeyJAQRYQCUXMZUSH-UHFFFAOYSA-N
MW361.32 g/mol
LogP1.77
Rot. Bonds1

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

oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 19802626) has the molecular formula C16H18F3NO5 and a molecular weight of 361.32 g/mol. Its IUPAC name is oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Nameoxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID19802626
Molecular FormulaC16H18F3NO5
Molecular Weight361.32 g/mol
Exact Mass361.11
IUPAC Nameoxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESO=C(O)C(=O)O.OC1(c2cccc(C(F)(F)F)c2)CN2CCC1CC2
InChIInChI=1S/C14H16F3NO.C2H2O4/c15-14(16,17)12-3-1-2-11(8-12)13(19)9-18-6-4-10(13)5-7-18;3-1(4)2(5)6/h1-3,8,10,19H,4-7,9H2;(H,3,4)(H,5,6)
InChIKeyJAQRYQCUXMZUSH-UHFFFAOYSA-N
XLogP1.77
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]octan-3-ol?
The IUPAC name of oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 19802626) is oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol is O=C(O)C(=O)O.OC1(c2cccc(C(F)(F)F)c2)CN2CCC1CC2.
What is the InChIKey of oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is JAQRYQCUXMZUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO.C2H2O4/c15-14(16,17)12-3-1-2-11(8-12)13(19)9-18-6-4-10(13)5-7-18;3-1(4)2(5)6/h1-3,8,10,19H,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]octan-3-ol?
oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 361.32 g/mol, XLogP of 1.77, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;3-[3-(trifluoromethyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 19802626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).