3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)

C10H14F6N2O4 — CID 87178773

IUPAC3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)
SMILESC1CC2CNCC1N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2.2C2HF3O2/c1-2-6-4-7-3-5(1)8-6;2*3-2(4,5)1(6)7/h5-8H,1-4H2;2*(H,6,7)
InChIKeyLCPAGOYFGIFJCL-UHFFFAOYSA-N
MW340.22 g/mol
LogP0.98
Rot. Bonds

About 3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)

3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87178773) has the molecular formula C10H14F6N2O4 and a molecular weight of 340.22 g/mol. Its IUPAC name is 3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)
PubChem CID87178773
Molecular FormulaC10H14F6N2O4
Molecular Weight340.22 g/mol
Exact Mass340.09
IUPAC Name3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)
SMILESC1CC2CNCC1N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C6H12N2.2C2HF3O2/c1-2-6-4-7-3-5(1)8-6;2*3-2(4,5)1(6)7/h5-8H,1-4H2;2*(H,6,7)
InChIKeyLCPAGOYFGIFJCL-UHFFFAOYSA-N
XLogP0.98
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

8-Azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid
CID 68776837
1-(3,8-Diaza-bicyclo[3.2.1]oct-3-yl)-2,2,2-trifluoro-ethanone trifluoroacetic acid salt
CID 86650181
2,5-Diazabicyclo[2.2.1]heptane;2,2,2-trifluoroacetic acid
CID 87178692
Piperidin-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 158850702
Azepan-3-amine;2,2,2-trifluoroacetic acid
CID 159241456
(3R)-piperidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 162300047
8-Methyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
CID 169728150
8-Azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
CID 171924897
(3S)-piperidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 172721940
6-Methylidene-3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)
CID 174160415
8-Methylsulfonyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
CID 175710986
1-Methyl-3,8-diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
CID 175794828

Frequently Asked Questions

What is the IUPAC name of 3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid) (CID 87178773) is 3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid) is C1CC2CNCC1N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LCPAGOYFGIFJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.2C2HF3O2/c1-2-6-4-7-3-5(1)8-6;2*3-2(4,5)1(6)7/h5-8H,1-4H2;2*(H,6,7).
What are the key properties of 3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid)?
3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 340.22 g/mol, XLogP of 0.98, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diazabicyclo[3.2.1]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87178773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).