3-[4-amino-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione

C14H13F3N2O2 — CID 103551331

IUPAC3-[4-amino-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNc1ccc(N2C(=O)C3CCC(C3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)10-6-9(3-4-11(10)18)19-12(20)7-1-2-8(5-7)13(19)21/h3-4,6-8H,1-2,5,18H2
InChIKeyMTQUSOBLUFJYSZ-UHFFFAOYSA-N
MW298.26 g/mol
LogP2.58
Rot. Bonds1

About 3-[4-amino-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione

3-[4-amino-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 103551331) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3-[4-amino-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[4-amino-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID103551331
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name3-[4-amino-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNc1ccc(N2C(=O)C3CCC(C3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2/c15-14(16,17)10-6-9(3-4-11(10)18)19-12(20)7-1-2-8(5-7)13(19)21/h3-4,6-8H,1-2,5,18H2
InChIKeyMTQUSOBLUFJYSZ-UHFFFAOYSA-N
XLogP2.58
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[4-amino-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[4-amino-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione (CID 103551331) is 3-[4-amino-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[4-amino-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[4-amino-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione is Nc1ccc(N2C(=O)C3CCC(C3)C2=O)cc1C(F)(F)F.
What is the InChIKey of 3-[4-amino-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is MTQUSOBLUFJYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c15-14(16,17)10-6-9(3-4-11(10)18)19-12(20)7-1-2-8(5-7)13(19)21/h3-4,6-8H,1-2,5,18H2.
What are the key properties of 3-[4-amino-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[4-amino-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 298.26 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 103551331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).