3-(5-amino-2,4-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione

C13H12F2N2O2 — CID 103551354

IUPAC3-(5-amino-2,4-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNc1cc(N2C(=O)C3CCC(C3)C2=O)c(F)cc1F
InChIInChI=1S/C13H12F2N2O2/c14-8-4-9(15)11(5-10(8)16)17-12(18)6-1-2-7(3-6)13(17)19/h4-7H,1-3,16H2
InChIKeyRRSAJKMAJJFVAU-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.84
Rot. Bonds1

About 3-(5-amino-2,4-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione

3-(5-amino-2,4-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 103551354) has the molecular formula C13H12F2N2O2 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-(5-amino-2,4-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(5-amino-2,4-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID103551354
Molecular FormulaC13H12F2N2O2
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-(5-amino-2,4-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNc1cc(N2C(=O)C3CCC(C3)C2=O)c(F)cc1F
InChIInChI=1S/C13H12F2N2O2/c14-8-4-9(15)11(5-10(8)16)17-12(18)6-1-2-7(3-6)13(17)19/h4-7H,1-3,16H2
InChIKeyRRSAJKMAJJFVAU-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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Related Compounds

3-(2-amino-4,6-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103551356
4-(2,4,5-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68539704
3-(3-fluoro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 114259643
5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 103551350
3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 107640934
3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103551968
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid
CID 103551454
(1S,2S,6R,7R)-4-(4-bromo-2-fluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 40646524
4-amino-5-cyclopropyl-2-(2,4,5-trifluorophenyl)-1H-pyrazol-3-one
CID 103995384
3-(2,5-difluorophenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 3739005
3-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552238
3-(3-aminopropyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103549474

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2,4-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(5-amino-2,4-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione (CID 103551354) is 3-(5-amino-2,4-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(5-amino-2,4-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(5-amino-2,4-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione is Nc1cc(N2C(=O)C3CCC(C3)C2=O)c(F)cc1F.
What is the InChIKey of 3-(5-amino-2,4-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is RRSAJKMAJJFVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2/c14-8-4-9(15)11(5-10(8)16)17-12(18)6-1-2-7(3-6)13(17)19/h4-7H,1-3,16H2.
What are the key properties of 3-(5-amino-2,4-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(5-amino-2,4-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-(5-amino-2,4-difluorophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 103551354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).