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

C13H10F3NO2 — CID 58725221

IUPAC3-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCN1C(=O)C2CC2(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C13H10F3NO2/c1-17-10(18)9-6-12(9,11(17)19)7-2-4-8(5-3-7)13(14,15)16/h2-5,9H,6H2,1H3
InChIKeyWRFLOXUHSDWBBO-UHFFFAOYSA-N
MW269.22 g/mol
LogP1.96
Rot. Bonds1

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

3-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 58725221) has the molecular formula C13H10F3NO2 and a molecular weight of 269.22 g/mol. Its IUPAC name is 3-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID58725221
Molecular FormulaC13H10F3NO2
Molecular Weight269.22 g/mol
Exact Mass269.07
IUPAC Name3-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCN1C(=O)C2CC2(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C13H10F3NO2/c1-17-10(18)9-6-12(9,11(17)19)7-2-4-8(5-3-7)13(14,15)16/h2-5,9H,6H2,1H3
InChIKeyWRFLOXUHSDWBBO-UHFFFAOYSA-N
XLogP1.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 51.96
H-Bond Donors ≤ 50
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 3-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 58725221) is 3-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is CN1C(=O)C2CC2(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of 3-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is WRFLOXUHSDWBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2/c1-17-10(18)9-6-12(9,11(17)19)7-2-4-8(5-3-7)13(14,15)16/h2-5,9H,6H2,1H3.
What are the key properties of 3-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 269.22 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 58725221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).