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

C12H7ClF3NO2 — CID 12719824

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1NC(=O)C2(c3ccc(Cl)c(C(F)(F)F)c3)CC12
InChIInChI=1S/C12H7ClF3NO2/c13-8-2-1-5(3-6(8)12(14,15)16)11-4-7(11)9(18)17-10(11)19/h1-3,7H,4H2,(H,17,18,19)
InChIKeyBEZDFHLVXHXRSN-UHFFFAOYSA-N
MW289.64 g/mol
LogP2.27
Rot. Bonds1

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 12719824) has the molecular formula C12H7ClF3NO2 and a molecular weight of 289.64 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID12719824
Molecular FormulaC12H7ClF3NO2
Molecular Weight289.64 g/mol
Exact Mass289.01
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1NC(=O)C2(c3ccc(Cl)c(C(F)(F)F)c3)CC12
InChIInChI=1S/C12H7ClF3NO2/c13-8-2-1-5(3-6(8)12(14,15)16)11-4-7(11)9(18)17-10(11)19/h1-3,7H,4H2,(H,17,18,19)
InChIKeyBEZDFHLVXHXRSN-UHFFFAOYSA-N
XLogP2.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.64
LogP ≤ 52.27
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 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 12719824) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1NC(=O)C2(c3ccc(Cl)c(C(F)(F)F)c3)CC12.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is BEZDFHLVXHXRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NO2/c13-8-2-1-5(3-6(8)12(14,15)16)11-4-7(11)9(18)17-10(11)19/h1-3,7H,4H2,(H,17,18,19).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 289.64 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 12719824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).