6-amino-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C7H7F3N2O2 — CID 165344738

IUPAC6-amino-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNC1C2C(=O)N(CC(F)(F)F)C(=O)C12
InChIInChI=1S/C7H7F3N2O2/c8-7(9,10)1-12-5(13)2-3(4(2)11)6(12)14/h2-4H,1,11H2
InChIKeyORFUUJSYWMDVHO-UHFFFAOYSA-N
MW208.14 g/mol
LogP-0.51
Rot. Bonds1

About 6-amino-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

6-amino-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 165344738) has the molecular formula C7H7F3N2O2 and a molecular weight of 208.14 g/mol. Its IUPAC name is 6-amino-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name6-amino-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID165344738
Molecular FormulaC7H7F3N2O2
Molecular Weight208.14 g/mol
Exact Mass208.05
IUPAC Name6-amino-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNC1C2C(=O)N(CC(F)(F)F)C(=O)C12
InChIInChI=1S/C7H7F3N2O2/c8-7(9,10)1-12-5(13)2-3(4(2)11)6(12)14/h2-4H,1,11H2
InChIKeyORFUUJSYWMDVHO-UHFFFAOYSA-N
XLogP-0.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-amino-3-ethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 82416686
(3aS,4R,5R,7aS)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 93477378
(3R)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride
CID 130236749
3-amino-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride
CID 130237017
5-(2-methylsulfonylethyl)-3-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 115578460
3-methyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione
CID 43346022
ethane;2,2,2-trifluoroethanamine;2-(2,2,2-trifluoroethyl)isoindole-1,3-dione
CID 164901575
(2R,3S)-3-amino-2-ethyl-7-fluoro-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 21091446
2,2,2-trifluoroethyl (3S)-3-amino-7,8-difluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzodiazepine-1-carboxylate
CID 59718706
1-phenyl-3-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 113225089
2,5-dimethyl-3-(2,2,2-trifluoroethyl)imidazolidin-4-one
CID 83250601
2-amino-3-(2,2,2-trifluoroethyl)-4H-imidazol-5-one
CID 83136409

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 6-amino-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 165344738) is 6-amino-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 6-amino-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 6-amino-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is NC1C2C(=O)N(CC(F)(F)F)C(=O)C12.
What is the InChIKey of 6-amino-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is ORFUUJSYWMDVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2/c8-7(9,10)1-12-5(13)2-3(4(2)11)6(12)14/h2-4H,1,11H2.
What are the key properties of 6-amino-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
6-amino-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 208.14 g/mol, XLogP of -0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 165344738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).