6-[2-fluoro-5-(trifluoromethyl)anilino]-7-methoxyquinoxaline-5,8-dione

C16H9F4N3O3 — CID 178090545

IUPAC6-[2-fluoro-5-(trifluoromethyl)anilino]-7-methoxyquinoxaline-5,8-dione
SMILESCOC1=C(Nc2cc(C(F)(F)F)ccc2F)C(=O)c2nccnc2C1=O
InChIInChI=1S/C16H9F4N3O3/c1-26-15-12(13(24)10-11(14(15)25)22-5-4-21-10)23-9-6-7(16(18,19)20)2-3-8(9)17/h2-6,23H,1H3
InChIKeyPBTBAZYVHPFXCN-UHFFFAOYSA-N
MW367.26 g/mol
LogP2.98
Rot. Bonds3

About 6-[2-fluoro-5-(trifluoromethyl)anilino]-7-methoxyquinoxaline-5,8-dione

6-[2-fluoro-5-(trifluoromethyl)anilino]-7-methoxyquinoxaline-5,8-dione (PubChem CID 178090545) has the molecular formula C16H9F4N3O3 and a molecular weight of 367.26 g/mol. Its IUPAC name is 6-[2-fluoro-5-(trifluoromethyl)anilino]-7-methoxyquinoxaline-5,8-dione.

Molecular Properties

Compound Name6-[2-fluoro-5-(trifluoromethyl)anilino]-7-methoxyquinoxaline-5,8-dione
PubChem CID178090545
Molecular FormulaC16H9F4N3O3
Molecular Weight367.26 g/mol
Exact Mass367.06
IUPAC Name6-[2-fluoro-5-(trifluoromethyl)anilino]-7-methoxyquinoxaline-5,8-dione
SMILESCOC1=C(Nc2cc(C(F)(F)F)ccc2F)C(=O)c2nccnc2C1=O
InChIInChI=1S/C16H9F4N3O3/c1-26-15-12(13(24)10-11(14(15)25)22-5-4-21-10)23-9-6-7(16(18,19)20)2-3-8(9)17/h2-6,23H,1H3
InChIKeyPBTBAZYVHPFXCN-UHFFFAOYSA-N
XLogP2.98
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-[2-fluoro-5-(trifluoromethyl)anilino]-7-methoxyquinoxaline-5,8-dione?
The IUPAC name of 6-[2-fluoro-5-(trifluoromethyl)anilino]-7-methoxyquinoxaline-5,8-dione (CID 178090545) is 6-[2-fluoro-5-(trifluoromethyl)anilino]-7-methoxyquinoxaline-5,8-dione.
What is the SMILES notation for 6-[2-fluoro-5-(trifluoromethyl)anilino]-7-methoxyquinoxaline-5,8-dione?
The canonical SMILES for 6-[2-fluoro-5-(trifluoromethyl)anilino]-7-methoxyquinoxaline-5,8-dione is COC1=C(Nc2cc(C(F)(F)F)ccc2F)C(=O)c2nccnc2C1=O.
What is the InChIKey of 6-[2-fluoro-5-(trifluoromethyl)anilino]-7-methoxyquinoxaline-5,8-dione?
The InChIKey is PBTBAZYVHPFXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F4N3O3/c1-26-15-12(13(24)10-11(14(15)25)22-5-4-21-10)23-9-6-7(16(18,19)20)2-3-8(9)17/h2-6,23H,1H3.
What are the key properties of 6-[2-fluoro-5-(trifluoromethyl)anilino]-7-methoxyquinoxaline-5,8-dione?
6-[2-fluoro-5-(trifluoromethyl)anilino]-7-methoxyquinoxaline-5,8-dione has a molecular weight of 367.26 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-5-(trifluoromethyl)anilino]-7-methoxyquinoxaline-5,8-dione is sourced from PubChem (CID 178090545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).