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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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).