3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

C14H20F3N3O4 — CID 171687948

IUPAC3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cn(CC2COC3(CNCCOC3)C2)cn1
InChIInChI=1S/C12H19N3O2.C2HF3O2/c1-3-15(10-14-1)6-11-5-12(17-7-11)8-13-2-4-16-9-12;3-2(4,5)1(6)7/h1,3,10-11,13H,2,4-9H2;(H,6,7)
InChIKeyIFBCCCZNDJTCLS-UHFFFAOYSA-N
MW351.33 g/mol
LogP0.91
Rot. Bonds2

About 3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid

3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (PubChem CID 171687948) has the molecular formula C14H20F3N3O4 and a molecular weight of 351.33 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
PubChem CID171687948
Molecular FormulaC14H20F3N3O4
Molecular Weight351.33 g/mol
Exact Mass351.14
IUPAC Name3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cn(CC2COC3(CNCCOC3)C2)cn1
InChIInChI=1S/C12H19N3O2.C2HF3O2/c1-3-15(10-14-1)6-11-5-12(17-7-11)8-13-2-4-16-9-12;3-2(4,5)1(6)7/h1,3,10-11,13H,2,4-9H2;(H,6,7)
InChIKeyIFBCCCZNDJTCLS-UHFFFAOYSA-N
XLogP0.91
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid (CID 171687948) is 3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cn(CC2COC3(CNCCOC3)C2)cn1.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is IFBCCCZNDJTCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2.C2HF3O2/c1-3-15(10-14-1)6-11-5-12(17-7-11)8-13-2-4-16-9-12;3-2(4,5)1(6)7/h1,3,10-11,13H,2,4-9H2;(H,6,7).
What are the key properties of 3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid?
3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 351.33 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171687948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).