2-(2,6-dimethylanilino)-1,3,4-trifluoro-5,8-dihydroxyanthracene-9,10-dione

C22H14F3NO4 — CID 18970553

IUPAC2-(2,6-dimethylanilino)-1,3,4-trifluoro-5,8-dihydroxyanthracene-9,10-dione
SMILESCc1cccc(C)c1Nc1c(F)c(F)c2c(c1F)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C22H14F3NO4/c1-8-4-3-5-9(2)19(8)26-20-17(24)15-14(16(23)18(20)25)21(29)12-10(27)6-7-11(28)13(12)22(15)30/h3-7,26-28H,1-2H3
InChIKeyYAQXSXHMGAEPLP-UHFFFAOYSA-N
MW413.35 g/mol
LogP4.65
Rot. Bonds2

About 2-(2,6-dimethylanilino)-1,3,4-trifluoro-5,8-dihydroxyanthracene-9,10-dione

2-(2,6-dimethylanilino)-1,3,4-trifluoro-5,8-dihydroxyanthracene-9,10-dione (PubChem CID 18970553) has the molecular formula C22H14F3NO4 and a molecular weight of 413.35 g/mol. Its IUPAC name is 2-(2,6-dimethylanilino)-1,3,4-trifluoro-5,8-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-(2,6-dimethylanilino)-1,3,4-trifluoro-5,8-dihydroxyanthracene-9,10-dione
PubChem CID18970553
Molecular FormulaC22H14F3NO4
Molecular Weight413.35 g/mol
Exact Mass413.09
IUPAC Name2-(2,6-dimethylanilino)-1,3,4-trifluoro-5,8-dihydroxyanthracene-9,10-dione
SMILESCc1cccc(C)c1Nc1c(F)c(F)c2c(c1F)C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C22H14F3NO4/c1-8-4-3-5-9(2)19(8)26-20-17(24)15-14(16(23)18(20)25)21(29)12-10(27)6-7-11(28)13(12)22(15)30/h3-7,26-28H,1-2H3
InChIKeyYAQXSXHMGAEPLP-UHFFFAOYSA-N
XLogP4.65
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylanilino)-1,3,4-trifluoro-5,8-dihydroxyanthracene-9,10-dione?
The IUPAC name of 2-(2,6-dimethylanilino)-1,3,4-trifluoro-5,8-dihydroxyanthracene-9,10-dione (CID 18970553) is 2-(2,6-dimethylanilino)-1,3,4-trifluoro-5,8-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 2-(2,6-dimethylanilino)-1,3,4-trifluoro-5,8-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 2-(2,6-dimethylanilino)-1,3,4-trifluoro-5,8-dihydroxyanthracene-9,10-dione is Cc1cccc(C)c1Nc1c(F)c(F)c2c(c1F)C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 2-(2,6-dimethylanilino)-1,3,4-trifluoro-5,8-dihydroxyanthracene-9,10-dione?
The InChIKey is YAQXSXHMGAEPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3NO4/c1-8-4-3-5-9(2)19(8)26-20-17(24)15-14(16(23)18(20)25)21(29)12-10(27)6-7-11(28)13(12)22(15)30/h3-7,26-28H,1-2H3.
What are the key properties of 2-(2,6-dimethylanilino)-1,3,4-trifluoro-5,8-dihydroxyanthracene-9,10-dione?
2-(2,6-dimethylanilino)-1,3,4-trifluoro-5,8-dihydroxyanthracene-9,10-dione has a molecular weight of 413.35 g/mol, XLogP of 4.65, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylanilino)-1,3,4-trifluoro-5,8-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 18970553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).