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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Related Compounds

3-(3-amino-4-methylphenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689126
3-(3-amino-4-chlorophenyl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102689122
4-(3,5-dimethylpiperidin-1-yl)-2-(trifluoromethyl)aniline
CID 43078605
1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 16787596
4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 102689237
4-(2,2-dimethylmorpholin-4-yl)-2-(trifluoromethyl)aniline
CID 43592530
2-[4-chloro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3508914
(1R,2S,6S,7R,8S,10R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100811571
4-[(2S)-2-methylpiperidin-1-yl]-2-(trifluoromethyl)aniline
CID 30048695
3-(2,3-dihydro-1H-indol-5-yl)-8-oxa-3-azabicyclo[3.2.1]octane-2,4-dione
CID 102690195
4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-(trifluoromethyl)aniline
CID 79689081
4-(4,4-dimethylazepan-1-yl)-2-(trifluoromethyl)aniline
CID 65283576

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).