(5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C12H8F3NO2 — CID 59512024

IUPAC(5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1NC(=O)C2(c3ccc(C(F)(F)F)cc3)C[C@H]12
InChIInChI=1S/C12H8F3NO2/c13-12(14,15)7-3-1-6(2-4-7)11-5-8(11)9(17)16-10(11)18/h1-4,8H,5H2,(H,16,17,18)/t8-,11?/m1/s1
InChIKeyIMGFNMIDWIQJDG-RZZZFEHKSA-N
MW255.19 g/mol
LogP1.62
Rot. Bonds1

About (5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

(5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 59512024) has the molecular formula C12H8F3NO2 and a molecular weight of 255.19 g/mol. Its IUPAC name is (5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name(5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID59512024
Molecular FormulaC12H8F3NO2
Molecular Weight255.19 g/mol
Exact Mass255.05
IUPAC Name(5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1NC(=O)C2(c3ccc(C(F)(F)F)cc3)C[C@H]12
InChIInChI=1S/C12H8F3NO2/c13-12(14,15)7-3-1-6(2-4-7)11-5-8(11)9(17)16-10(11)18/h1-4,8H,5H2,(H,16,17,18)/t8-,11?/m1/s1
InChIKeyIMGFNMIDWIQJDG-RZZZFEHKSA-N
XLogP1.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of (5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 59512024) is (5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for (5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for (5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1NC(=O)C2(c3ccc(C(F)(F)F)cc3)C[C@H]12.
What is the InChIKey of (5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is IMGFNMIDWIQJDG-RZZZFEHKSA-N. The full InChI is InChI=1S/C12H8F3NO2/c13-12(14,15)7-3-1-6(2-4-7)11-5-8(11)9(17)16-10(11)18/h1-4,8H,5H2,(H,16,17,18)/t8-,11?/m1/s1.
What are the key properties of (5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
(5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 255.19 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 59512024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).