3-[4-amino-3-(trifluoromethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

C13H11F3N2O3 — CID 102689123

IUPAC3-[4-amino-3-(trifluoromethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNc1ccc(N2C(=O)C3CCC(O3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)7-5-6(1-2-8(7)17)18-11(19)9-3-4-10(21-9)12(18)20/h1-2,5,9-10H,3-4,17H2
InChIKeyVZYGHONQVRAYEY-UHFFFAOYSA-N
MW300.24 g/mol
LogP1.71
Rot. Bonds1

About 3-[4-amino-3-(trifluoromethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione

3-[4-amino-3-(trifluoromethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 102689123) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-[4-amino-3-(trifluoromethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[4-amino-3-(trifluoromethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID102689123
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name3-[4-amino-3-(trifluoromethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESNc1ccc(N2C(=O)C3CCC(O3)C2=O)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O3/c14-13(15,16)7-5-6(1-2-8(7)17)18-11(19)9-3-4-10(21-9)12(18)20/h1-2,5,9-10H,3-4,17H2
InChIKeyVZYGHONQVRAYEY-UHFFFAOYSA-N
XLogP1.71
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(trifluoromethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[4-amino-3-(trifluoromethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione (CID 102689123) is 3-[4-amino-3-(trifluoromethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[4-amino-3-(trifluoromethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[4-amino-3-(trifluoromethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is Nc1ccc(N2C(=O)C3CCC(O3)C2=O)cc1C(F)(F)F.
What is the InChIKey of 3-[4-amino-3-(trifluoromethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is VZYGHONQVRAYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c14-13(15,16)7-5-6(1-2-8(7)17)18-11(19)9-3-4-10(21-9)12(18)20/h1-2,5,9-10H,3-4,17H2.
What are the key properties of 3-[4-amino-3-(trifluoromethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[4-amino-3-(trifluoromethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 300.24 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(trifluoromethyl)phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 102689123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).