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

C8H12ClF3N2O — CID 14839579

IUPAC1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone;hydrochloride
SMILESCl.O=C(N1C2CCC1CNC2)C(F)(F)F
InChIInChI=1S/C8H11F3N2O.ClH/c9-8(10,11)7(14)13-5-1-2-6(13)4-12-3-5;/h5-6,12H,1-4H2;1H
InChIKeyPYQBLFZZUKDECR-UHFFFAOYSA-N
MW244.64 g/mol
LogP0.93
Rot. Bonds

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

1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone;hydrochloride (PubChem CID 14839579) has the molecular formula C8H12ClF3N2O and a molecular weight of 244.64 g/mol. Its IUPAC name is 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone;hydrochloride.

Molecular Properties

Compound Name1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone;hydrochloride
PubChem CID14839579
Molecular FormulaC8H12ClF3N2O
Molecular Weight244.64 g/mol
Exact Mass244.06
IUPAC Name1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone;hydrochloride
SMILESCl.O=C(N1C2CCC1CNC2)C(F)(F)F
InChIInChI=1S/C8H11F3N2O.ClH/c9-8(10,11)7(14)13-5-1-2-6(13)4-12-3-5;/h5-6,12H,1-4H2;1H
InChIKeyPYQBLFZZUKDECR-UHFFFAOYSA-N
XLogP0.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.64
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone;hydrochloride?
The IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone;hydrochloride (CID 14839579) is 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone;hydrochloride.
What is the SMILES notation for 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone;hydrochloride?
The canonical SMILES for 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone;hydrochloride is Cl.O=C(N1C2CCC1CNC2)C(F)(F)F.
What is the InChIKey of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone;hydrochloride?
The InChIKey is PYQBLFZZUKDECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O.ClH/c9-8(10,11)7(14)13-5-1-2-6(13)4-12-3-5;/h5-6,12H,1-4H2;1H.
What are the key properties of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone;hydrochloride?
1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone;hydrochloride has a molecular weight of 244.64 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone;hydrochloride is sourced from PubChem (CID 14839579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).