8-[(1-methylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid

C14H21F3N4O2 — CID 175846982

IUPAC8-[(1-methylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1C2CCC1CC(N)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N4.C2HF3O2/c1-15-5-4-14-12(15)8-16-10-2-3-11(16)7-9(13)6-10;3-2(4,5)1(6)7/h4-5,9-11H,2-3,6-8,13H2,1H3;(H,6,7)
InChIKeyLIHXHVNHRRDOBG-UHFFFAOYSA-N
MW334.34 g/mol
LogP1.51
Rot. Bonds2

About 8-[(1-methylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid

8-[(1-methylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 175846982) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 8-[(1-methylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(1-methylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID175846982
Molecular FormulaC14H21F3N4O2
Molecular Weight334.34 g/mol
Exact Mass334.16
IUPAC Name8-[(1-methylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1C2CCC1CC(N)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N4.C2HF3O2/c1-15-5-4-14-12(15)8-16-10-2-3-11(16)7-9(13)6-10;3-2(4,5)1(6)7/h4-5,9-11H,2-3,6-8,13H2,1H3;(H,6,7)
InChIKeyLIHXHVNHRRDOBG-UHFFFAOYSA-N
XLogP1.51
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid (CID 175846982) is 8-[(1-methylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(1-methylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(1-methylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1C2CCC1CC(N)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(1-methylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is LIHXHVNHRRDOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4.C2HF3O2/c1-15-5-4-14-12(15)8-16-10-2-3-11(16)7-9(13)6-10;3-2(4,5)1(6)7/h4-5,9-11H,2-3,6-8,13H2,1H3;(H,6,7).
What are the key properties of 8-[(1-methylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid?
8-[(1-methylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 334.34 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylimidazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175846982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).