6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C13H11F3N2O2 — CID 115009992

IUPAC6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNCC1C2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C12
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)7-3-1-2-4-8(7)18-11(19)9-6(5-17)10(9)12(18)20/h1-4,6,9-10H,5,17H2
InChIKeyZWSXIIHRBWGFBO-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.40
Rot. Bonds2

About 6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 115009992) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is 6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID115009992
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESNCC1C2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C12
InChIInChI=1S/C13H11F3N2O2/c14-13(15,16)7-3-1-2-4-8(7)18-11(19)9-6(5-17)10(9)12(18)20/h1-4,6,9-10H,5,17H2
InChIKeyZWSXIIHRBWGFBO-UHFFFAOYSA-N
XLogP1.40
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.40
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

(15S,19R)-17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1047514
17-[2-(trifluoromethyl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 4158959
6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115010000
6-(aminomethyl)-3-(2-methylphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009994
6-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]morpholin-3-one
CID 115060288
(3aR,4R,7S,7aR)-7-methyl-2-[2-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126309422
(3S,3aR,6aR)-3-(4-bromophenyl)-2-phenyl-5-[2-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7896930
(1R,3aR,6aS)-1-(2-fluorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 51579467
(1R,3aS,6aR)-1-(2-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 99724955
2-[2-(trifluoromethyl)phenyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 4907431
1-(4-methylphenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 2890685
(3R)-3-bromo-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 97300292

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 115009992) is 6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is NCC1C2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C12.
What is the InChIKey of 6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is ZWSXIIHRBWGFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c14-13(15,16)7-3-1-2-4-8(7)18-11(19)9-6(5-17)10(9)12(18)20/h1-4,6,9-10H,5,17H2.
What are the key properties of 6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 284.24 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-3-[2-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 115009992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).