2-propan-2-yl-2-aza-7-azoniaspiro[3.5]nonane;2,2,2-trifluoroacetate

C12H21F3N2O2 — CID 167588307

IUPAC2-propan-2-yl-2-aza-7-azoniaspiro[3.5]nonane;2,2,2-trifluoroacetate
SMILESCC(C)N1CC2(CC[NH2+]CC2)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H20N2.C2HF3O2/c1-9(2)12-7-10(8-12)3-5-11-6-4-10;3-2(4,5)1(6)7/h9,11H,3-8H2,1-2H3;(H,6,7)
InChIKeyUTYHAICOIOSGMS-UHFFFAOYSA-N
MW282.31 g/mol
LogP-0.65
Rot. Bonds1

About 2-propan-2-yl-2-aza-7-azoniaspiro[3.5]nonane;2,2,2-trifluoroacetate

2-propan-2-yl-2-aza-7-azoniaspiro[3.5]nonane;2,2,2-trifluoroacetate (PubChem CID 167588307) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-propan-2-yl-2-aza-7-azoniaspiro[3.5]nonane;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-propan-2-yl-2-aza-7-azoniaspiro[3.5]nonane;2,2,2-trifluoroacetate
PubChem CID167588307
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name2-propan-2-yl-2-aza-7-azoniaspiro[3.5]nonane;2,2,2-trifluoroacetate
SMILESCC(C)N1CC2(CC[NH2+]CC2)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C10H20N2.C2HF3O2/c1-9(2)12-7-10(8-12)3-5-11-6-4-10;3-2(4,5)1(6)7/h9,11H,3-8H2,1-2H3;(H,6,7)
InChIKeyUTYHAICOIOSGMS-UHFFFAOYSA-N
XLogP-0.65
TPSA59.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-2-aza-7-azoniaspiro[3.5]nonane;2,2,2-trifluoroacetate?
The IUPAC name of 2-propan-2-yl-2-aza-7-azoniaspiro[3.5]nonane;2,2,2-trifluoroacetate (CID 167588307) is 2-propan-2-yl-2-aza-7-azoniaspiro[3.5]nonane;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-propan-2-yl-2-aza-7-azoniaspiro[3.5]nonane;2,2,2-trifluoroacetate?
The canonical SMILES for 2-propan-2-yl-2-aza-7-azoniaspiro[3.5]nonane;2,2,2-trifluoroacetate is CC(C)N1CC2(CC[NH2+]CC2)C1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-propan-2-yl-2-aza-7-azoniaspiro[3.5]nonane;2,2,2-trifluoroacetate?
The InChIKey is UTYHAICOIOSGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2.C2HF3O2/c1-9(2)12-7-10(8-12)3-5-11-6-4-10;3-2(4,5)1(6)7/h9,11H,3-8H2,1-2H3;(H,6,7).
What are the key properties of 2-propan-2-yl-2-aza-7-azoniaspiro[3.5]nonane;2,2,2-trifluoroacetate?
2-propan-2-yl-2-aza-7-azoniaspiro[3.5]nonane;2,2,2-trifluoroacetate has a molecular weight of 282.31 g/mol, XLogP of -0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-2-aza-7-azoniaspiro[3.5]nonane;2,2,2-trifluoroacetate is sourced from PubChem (CID 167588307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).