1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride

C12H17ClF3NO3 — CID 21122034

IUPAC1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride
SMILESCC(=O)C1=CCCC2CCC1N2.Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15NO.C2HF3O2.ClH/c1-7(12)9-4-2-3-8-5-6-10(9)11-8;3-2(4,5)1(6)7;/h4,8,10-11H,2-3,5-6H2,1H3;(H,6,7);1H
InChIKeyCTEVXKGNUCLTPS-UHFFFAOYSA-N
MW315.72 g/mol
LogP2.47
Rot. Bonds1

About 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride

1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride (PubChem CID 21122034) has the molecular formula C12H17ClF3NO3 and a molecular weight of 315.72 g/mol. Its IUPAC name is 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride.

Molecular Properties

Compound Name1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride
PubChem CID21122034
Molecular FormulaC12H17ClF3NO3
Molecular Weight315.72 g/mol
Exact Mass315.08
IUPAC Name1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride
SMILESCC(=O)C1=CCCC2CCC1N2.Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C10H15NO.C2HF3O2.ClH/c1-7(12)9-4-2-3-8-5-6-10(9)11-8;3-2(4,5)1(6)7;/h4,8,10-11H,2-3,5-6H2,1H3;(H,6,7);1H
InChIKeyCTEVXKGNUCLTPS-UHFFFAOYSA-N
XLogP2.47
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.72
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

but-2-enedioic acid;N,N-dimethyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxamide
CID 53447316
2-[(E)-1-[(6S)-9-azabicyclo[4.2.1]non-2-en-2-yl]ethylideneamino]oxy-N-phosphanylacetamide
CID 153425572
(1R,5S)-N,N-dimethyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxamide
CID 11116651
3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
CID 175917461
(1S,5R)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane;2,2,2-trifluoroacetic acid
CID 138597456
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
N-benzyl-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid
CID 68843110
3,3-difluoro-6-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
CID 172915955
bicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid)
CID 87462470
4-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzaldehyde;2,2,2-trifluoroacetic acid
CID 138597318

Frequently Asked Questions

What is the IUPAC name of 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride?
The IUPAC name of 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride (CID 21122034) is 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride.
What is the SMILES notation for 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride?
The canonical SMILES for 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride is CC(=O)C1=CCCC2CCC1N2.Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride?
The InChIKey is CTEVXKGNUCLTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO.C2HF3O2.ClH/c1-7(12)9-4-2-3-8-5-6-10(9)11-8;3-2(4,5)1(6)7;/h4,8,10-11H,2-3,5-6H2,1H3;(H,6,7);1H.
What are the key properties of 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride?
1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride has a molecular weight of 315.72 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-azabicyclo[4.2.1]non-2-en-2-yl)ethanone;2,2,2-trifluoroacetic acid;hydrochloride is sourced from PubChem (CID 21122034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).