1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione

C16H10F3NO2 — CID 154105166

IUPAC1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCC(F)(F)F)cccc21
InChIInChI=1S/C16H10F3NO2/c17-16(18,19)8-20-12-7-3-6-11-13(12)15(22)10-5-2-1-4-9(10)14(11)21/h1-7,20H,8H2
InChIKeyXJYYUOGDYJKKGW-UHFFFAOYSA-N
MW305.26 g/mol
LogP3.44
Rot. Bonds2

About 1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione

1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione (PubChem CID 154105166) has the molecular formula C16H10F3NO2 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione
PubChem CID154105166
Molecular FormulaC16H10F3NO2
Molecular Weight305.26 g/mol
Exact Mass305.07
IUPAC Name1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCC(F)(F)F)cccc21
InChIInChI=1S/C16H10F3NO2/c17-16(18,19)8-20-12-7-3-6-11-13(12)15(22)10-5-2-1-4-9(10)14(11)21/h1-7,20H,8H2
InChIKeyXJYYUOGDYJKKGW-UHFFFAOYSA-N
XLogP3.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione?
The IUPAC name of 1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione (CID 154105166) is 1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione.
What is the SMILES notation for 1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione?
The canonical SMILES for 1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(NCC(F)(F)F)cccc21.
What is the InChIKey of 1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione?
The InChIKey is XJYYUOGDYJKKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO2/c17-16(18,19)8-20-12-7-3-6-11-13(12)15(22)10-5-2-1-4-9(10)14(11)21/h1-7,20H,8H2.
What are the key properties of 1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione?
1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione has a molecular weight of 305.26 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione is sourced from PubChem (CID 154105166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).