(1S,4S)-2-methyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2,2,2-trifluoroacetate

C8H13F3N2O2 — CID 68584819

IUPAC(1S,4S)-2-methyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2,2,2-trifluoroacetate
SMILESCN1C[C@@H]2C[C@H]1C[NH2+]2.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H12N2.C2HF3O2/c1-8-4-5-2-6(8)3-7-5;3-2(4,5)1(6)7/h5-7H,2-4H2,1H3;(H,6,7)/t5-,6-;/m0./s1
InChIKeyZPERGMILSUZFQF-GEMLJDPKSA-N
MW226.20 g/mol
LogP-2.07
Rot. Bonds

About (1S,4S)-2-methyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2,2,2-trifluoroacetate

(1S,4S)-2-methyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2,2,2-trifluoroacetate (PubChem CID 68584819) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is (1S,4S)-2-methyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1S,4S)-2-methyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2,2,2-trifluoroacetate
PubChem CID68584819
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name(1S,4S)-2-methyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2,2,2-trifluoroacetate
SMILESCN1C[C@@H]2C[C@H]1C[NH2+]2.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H12N2.C2HF3O2/c1-8-4-5-2-6(8)3-7-5;3-2(4,5)1(6)7/h5-7H,2-4H2,1H3;(H,6,7)/t5-,6-;/m0./s1
InChIKeyZPERGMILSUZFQF-GEMLJDPKSA-N
XLogP-2.07
TPSA59.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 5-2.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-methyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2,2,2-trifluoroacetate?
The IUPAC name of (1S,4S)-2-methyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2,2,2-trifluoroacetate (CID 68584819) is (1S,4S)-2-methyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2,2,2-trifluoroacetate.
What is the SMILES notation for (1S,4S)-2-methyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2,2,2-trifluoroacetate?
The canonical SMILES for (1S,4S)-2-methyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2,2,2-trifluoroacetate is CN1C[C@@H]2C[C@H]1C[NH2+]2.O=C([O-])C(F)(F)F.
What is the InChIKey of (1S,4S)-2-methyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2,2,2-trifluoroacetate?
The InChIKey is ZPERGMILSUZFQF-GEMLJDPKSA-N. The full InChI is InChI=1S/C6H12N2.C2HF3O2/c1-8-4-5-2-6(8)3-7-5;3-2(4,5)1(6)7/h5-7H,2-4H2,1H3;(H,6,7)/t5-,6-;/m0./s1.
What are the key properties of (1S,4S)-2-methyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2,2,2-trifluoroacetate?
(1S,4S)-2-methyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2,2,2-trifluoroacetate has a molecular weight of 226.20 g/mol, XLogP of -2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-methyl-2-aza-5-azoniabicyclo[2.2.1]heptane;2,2,2-trifluoroacetate is sourced from PubChem (CID 68584819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).