3-(2-amino-4,6-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione

C13H12F2N2O2 — CID 103551356

IUPAC3-(2-amino-4,6-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNc1cc(F)cc(F)c1N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C13H12F2N2O2/c14-8-4-9(15)11(10(16)5-8)17-12(18)6-1-2-7(3-6)13(17)19/h4-7H,1-3,16H2
InChIKeyPOGHVKTUXLXBQI-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.84
Rot. Bonds1

About 3-(2-amino-4,6-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione

3-(2-amino-4,6-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 103551356) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-(2-amino-4,6-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(2-amino-4,6-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID103551356
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-(2-amino-4,6-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNc1cc(F)cc(F)c1N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C13H12F2N2O2/c14-8-4-9(15)11(10(16)5-8)17-12(18)6-1-2-7(3-6)13(17)19/h4-7H,1-3,16H2
InChIKeyPOGHVKTUXLXBQI-UHFFFAOYSA-N
XLogP1.84
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4,6-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(2-amino-4,6-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione (CID 103551356) is 3-(2-amino-4,6-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(2-amino-4,6-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(2-amino-4,6-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione is Nc1cc(F)cc(F)c1N1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 3-(2-amino-4,6-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is POGHVKTUXLXBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c14-8-4-9(15)11(10(16)5-8)17-12(18)6-1-2-7(3-6)13(17)19/h4-7H,1-3,16H2.
What are the key properties of 3-(2-amino-4,6-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(2-amino-4,6-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 266.25 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4,6-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 103551356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).