1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid

C10H12F6N2O3 — CID 86650181

IUPAC1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CC2CCC(C1)N2)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O.C2HF3O2/c9-8(10,11)7(14)13-3-5-1-2-6(4-13)12-5;3-2(4,5)1(6)7/h5-6,12H,1-4H2;(H,6,7)
InChIKeySUZKADSHYODVSX-UHFFFAOYSA-N
MW322.21 g/mol
LogP1.14
Rot. Bonds

About 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid

1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid (PubChem CID 86650181) has the molecular formula C10H12F6N2O3 and a molecular weight of 322.21 g/mol. Its IUPAC name is 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
PubChem CID86650181
Molecular FormulaC10H12F6N2O3
Molecular Weight322.21 g/mol
Exact Mass322.08
IUPAC Name1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CC2CCC(C1)N2)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O.C2HF3O2/c9-8(10,11)7(14)13-3-5-1-2-6(4-13)12-5;3-2(4,5)1(6)7/h5-6,12H,1-4H2;(H,6,7)
InChIKeySUZKADSHYODVSX-UHFFFAOYSA-N
XLogP1.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

8-Trifluoroacetyl-3,8-diazabicyclo(3.2.1)octane
CID 14839578
8-Trifluoroacetyl-3,8-diazabicyclo[3.2.1]octan,hydrochloride
CID 14839579
2-[[(2,2,2-Trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 18928302
(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 53832261
1-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone
CID 58117087
3,8-Diazabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
CID 87178773
(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid
CID 87264815
2-[[(2,2,2-Trifluoroacetyl)amino]methyl]piperidine-1-carboxylic acid
CID 87264816
(1S,5R)-3-[(2,2,2-trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 87587923
3-[(2,2,2-Trifluoroacetyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 87587924
3-(2,2,2-Trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 87741043
[(1R,2S,3S,5S)-2-fluoro-8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
CID 146308006

Frequently Asked Questions

What is the IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid (CID 86650181) is 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid is O=C(N1CC2CCC(C1)N2)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
The InChIKey is SUZKADSHYODVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O.C2HF3O2/c9-8(10,11)7(14)13-3-5-1-2-6(4-13)12-5;3-2(4,5)1(6)7/h5-6,12H,1-4H2;(H,6,7).
What are the key properties of 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid?
1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid has a molecular weight of 322.21 g/mol, XLogP of 1.14, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86650181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).