4-(2,2,2-trifluoroethyl)-1,4-diazatricyclo[6.2.2.02,7]dodecane-5-carboxylic acid

C13H19F3N2O2 — CID 83986215

IUPAC4-(2,2,2-trifluoroethyl)-1,4-diazatricyclo[6.2.2.02,7]dodecane-5-carboxylic acid
SMILESO=C(O)C1CC2C3CCN(CC3)C2CN1CC(F)(F)F
InChIInChI=1S/C13H19F3N2O2/c14-13(15,16)7-18-6-11-9(5-10(18)12(19)20)8-1-3-17(11)4-2-8/h8-11H,1-7H2,(H,19,20)
InChIKeyXJIXPZKLWXENFJ-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.42
Rot. Bonds2

About 4-(2,2,2-trifluoroethyl)-1,4-diazatricyclo[6.2.2.02,7]dodecane-5-carboxylic acid

4-(2,2,2-trifluoroethyl)-1,4-diazatricyclo[6.2.2.02,7]dodecane-5-carboxylic acid (PubChem CID 83986215) has the molecular formula C13H19F3N2O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)-1,4-diazatricyclo[6.2.2.02,7]dodecane-5-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)-1,4-diazatricyclo[6.2.2.02,7]dodecane-5-carboxylic acid
PubChem CID83986215
Molecular FormulaC13H19F3N2O2
Molecular Weight292.30 g/mol
Exact Mass292.14
IUPAC Name4-(2,2,2-trifluoroethyl)-1,4-diazatricyclo[6.2.2.02,7]dodecane-5-carboxylic acid
SMILESO=C(O)C1CC2C3CCN(CC3)C2CN1CC(F)(F)F
InChIInChI=1S/C13H19F3N2O2/c14-13(15,16)7-18-6-11-9(5-10(18)12(19)20)8-1-3-17(11)4-2-8/h8-11H,1-7H2,(H,19,20)
InChIKeyXJIXPZKLWXENFJ-UHFFFAOYSA-N
XLogP1.42
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)-1,4-diazatricyclo[6.2.2.02,7]dodecane-5-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethyl)-1,4-diazatricyclo[6.2.2.02,7]dodecane-5-carboxylic acid (CID 83986215) is 4-(2,2,2-trifluoroethyl)-1,4-diazatricyclo[6.2.2.02,7]dodecane-5-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)-1,4-diazatricyclo[6.2.2.02,7]dodecane-5-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)-1,4-diazatricyclo[6.2.2.02,7]dodecane-5-carboxylic acid is O=C(O)C1CC2C3CCN(CC3)C2CN1CC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)-1,4-diazatricyclo[6.2.2.02,7]dodecane-5-carboxylic acid?
The InChIKey is XJIXPZKLWXENFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2/c14-13(15,16)7-18-6-11-9(5-10(18)12(19)20)8-1-3-17(11)4-2-8/h8-11H,1-7H2,(H,19,20).
What are the key properties of 4-(2,2,2-trifluoroethyl)-1,4-diazatricyclo[6.2.2.02,7]dodecane-5-carboxylic acid?
4-(2,2,2-trifluoroethyl)-1,4-diazatricyclo[6.2.2.02,7]dodecane-5-carboxylic acid has a molecular weight of 292.30 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)-1,4-diazatricyclo[6.2.2.02,7]dodecane-5-carboxylic acid is sourced from PubChem (CID 83986215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).