1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone

C9H13F3N2O — CID 63105003

IUPAC1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone
SMILESNC1CC2CCC(C1)N2C(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8(15)14-6-1-2-7(14)4-5(13)3-6/h5-7H,1-4,13H2
InChIKeyPDAKNPDKFNGWMK-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.03
Rot. Bonds

About 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone

1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone (PubChem CID 63105003) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone
PubChem CID63105003
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone
SMILESNC1CC2CCC(C1)N2C(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c10-9(11,12)8(15)14-6-1-2-7(14)4-5(13)3-6/h5-7H,1-4,13H2
InChIKeyPDAKNPDKFNGWMK-UHFFFAOYSA-N
XLogP1.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103310337
(5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 146425848
1-(8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone
CID 91805066
8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one
CID 15252306
1-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-2,2-difluoroethanone
CID 130905866
2,2,2-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 90591079
2,2,2-trifluoro-1-[(1R,5S)-3-hydroxy-6-azabicyclo[3.1.1]heptan-6-yl]ethanone
CID 167724218
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-hydroxypropan-1-one
CID 130002803
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-methyl-2-phenylpropan-1-one
CID 61234784
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbutan-1-one
CID 61233677
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-cyclopropylpropan-1-one
CID 83149167
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(2-bicyclo[2.2.1]hept-5-enyl)methanone
CID 61234780

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone (CID 63105003) is 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone is NC1CC2CCC(C1)N2C(=O)C(F)(F)F.
What is the InChIKey of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone?
The InChIKey is PDAKNPDKFNGWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c10-9(11,12)8(15)14-6-1-2-7(14)4-5(13)3-6/h5-7H,1-4,13H2.
What are the key properties of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone?
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone has a molecular weight of 222.21 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 63105003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).