7-amino-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione

C16H9F3N2O3 — CID 142747569

IUPAC7-amino-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione
SMILESNC1=CC(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)nc2C1=O
InChIInChI=1S/C16H9F3N2O3/c17-16(18,19)24-9-3-1-2-8(6-9)12-5-4-10-13(22)7-11(20)15(23)14(10)21-12/h1-7H,20H2
InChIKeyWSSGMHLYBQNKFJ-UHFFFAOYSA-N
MW334.25 g/mol
LogP2.87
Rot. Bonds2

About 7-amino-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione

7-amino-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione (PubChem CID 142747569) has the molecular formula C16H9F3N2O3 and a molecular weight of 334.25 g/mol. Its IUPAC name is 7-amino-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione.

Molecular Properties

Compound Name7-amino-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione
PubChem CID142747569
Molecular FormulaC16H9F3N2O3
Molecular Weight334.25 g/mol
Exact Mass334.06
IUPAC Name7-amino-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione
SMILESNC1=CC(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)nc2C1=O
InChIInChI=1S/C16H9F3N2O3/c17-16(18,19)24-9-3-1-2-8(6-9)12-5-4-10-13(22)7-11(20)15(23)14(10)21-12/h1-7H,20H2
InChIKeyWSSGMHLYBQNKFJ-UHFFFAOYSA-N
XLogP2.87
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione?
The IUPAC name of 7-amino-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione (CID 142747569) is 7-amino-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione.
What is the SMILES notation for 7-amino-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione?
The canonical SMILES for 7-amino-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione is NC1=CC(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)nc2C1=O.
What is the InChIKey of 7-amino-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione?
The InChIKey is WSSGMHLYBQNKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O3/c17-16(18,19)24-9-3-1-2-8(6-9)12-5-4-10-13(22)7-11(20)15(23)14(10)21-12/h1-7H,20H2.
What are the key properties of 7-amino-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione?
7-amino-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione has a molecular weight of 334.25 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[3-(trifluoromethoxy)phenyl]quinoline-5,8-dione is sourced from PubChem (CID 142747569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).