2,3-difluoro-1-(triazin-4-ylamino)anthracene-9,10-dione

C17H8F2N4O2 — CID 70449155

IUPAC2,3-difluoro-1-(triazin-4-ylamino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc(F)c(F)c2Nc1ccnnn1
InChIInChI=1S/C17H8F2N4O2/c18-11-7-10-13(15(14(11)19)21-12-5-6-20-23-22-12)17(25)9-4-2-1-3-8(9)16(10)24/h1-7H,(H,20,21,22)
InChIKeyQIXQTNKLUCNHMX-UHFFFAOYSA-N
MW338.27 g/mol
LogP2.67
Rot. Bonds2

About 2,3-difluoro-1-(triazin-4-ylamino)anthracene-9,10-dione

2,3-difluoro-1-(triazin-4-ylamino)anthracene-9,10-dione (PubChem CID 70449155) has the molecular formula C17H8F2N4O2 and a molecular weight of 338.27 g/mol. Its IUPAC name is 2,3-difluoro-1-(triazin-4-ylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name2,3-difluoro-1-(triazin-4-ylamino)anthracene-9,10-dione
PubChem CID70449155
Molecular FormulaC17H8F2N4O2
Molecular Weight338.27 g/mol
Exact Mass338.06
IUPAC Name2,3-difluoro-1-(triazin-4-ylamino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1cc(F)c(F)c2Nc1ccnnn1
InChIInChI=1S/C17H8F2N4O2/c18-11-7-10-13(15(14(11)19)21-12-5-6-20-23-22-12)17(25)9-4-2-1-3-8(9)16(10)24/h1-7H,(H,20,21,22)
InChIKeyQIXQTNKLUCNHMX-UHFFFAOYSA-N
XLogP2.67
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(triazin-4-ylamino)anthracene-9,10-dione?
The IUPAC name of 2,3-difluoro-1-(triazin-4-ylamino)anthracene-9,10-dione (CID 70449155) is 2,3-difluoro-1-(triazin-4-ylamino)anthracene-9,10-dione.
What is the SMILES notation for 2,3-difluoro-1-(triazin-4-ylamino)anthracene-9,10-dione?
The canonical SMILES for 2,3-difluoro-1-(triazin-4-ylamino)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c1cc(F)c(F)c2Nc1ccnnn1.
What is the InChIKey of 2,3-difluoro-1-(triazin-4-ylamino)anthracene-9,10-dione?
The InChIKey is QIXQTNKLUCNHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F2N4O2/c18-11-7-10-13(15(14(11)19)21-12-5-6-20-23-22-12)17(25)9-4-2-1-3-8(9)16(10)24/h1-7H,(H,20,21,22).
What are the key properties of 2,3-difluoro-1-(triazin-4-ylamino)anthracene-9,10-dione?
2,3-difluoro-1-(triazin-4-ylamino)anthracene-9,10-dione has a molecular weight of 338.27 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(triazin-4-ylamino)anthracene-9,10-dione is sourced from PubChem (CID 70449155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).