2-bromo-4-hydroxy-1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione

C16H9BrF3NO3 — CID 154383306

IUPAC2-bromo-4-hydroxy-1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCC(F)(F)F)c(Br)cc(O)c21
InChIInChI=1S/C16H9BrF3NO3/c17-9-5-10(22)11-12(13(9)21-6-16(18,19)20)15(24)8-4-2-1-3-7(8)14(11)23/h1-5,21-22H,6H2
InChIKeyJGBLCIWRHCYDPS-UHFFFAOYSA-N
MW400.15 g/mol
LogP3.90
Rot. Bonds2

About 2-bromo-4-hydroxy-1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione

2-bromo-4-hydroxy-1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione (PubChem CID 154383306) has the molecular formula C16H9BrF3NO3 and a molecular weight of 400.15 g/mol. Its IUPAC name is 2-bromo-4-hydroxy-1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name2-bromo-4-hydroxy-1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione
PubChem CID154383306
Molecular FormulaC16H9BrF3NO3
Molecular Weight400.15 g/mol
Exact Mass398.97
IUPAC Name2-bromo-4-hydroxy-1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCC(F)(F)F)c(Br)cc(O)c21
InChIInChI=1S/C16H9BrF3NO3/c17-9-5-10(22)11-12(13(9)21-6-16(18,19)20)15(24)8-4-2-1-3-7(8)14(11)23/h1-5,21-22H,6H2
InChIKeyJGBLCIWRHCYDPS-UHFFFAOYSA-N
XLogP3.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.15
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione
CID 154105166
1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione
CID 154257924
2,4-dibromo-1-(2,3-dihydroxypropylamino)anthracene-9,10-dione
CID 168594053
2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione
CID 21419205
3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346612
1,4-bis[(2,5-dihydroxyphenyl)methylamino]anthracene-9,10-dione
CID 154095434
(1Z)-2-amino-N-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-iminoethanimidoyl cyanide
CID 172980034
N-(4-hydroxy-9,10-dioxo-2-phenoxyanthracen-1-yl)acetamide
CID 16765963
2,4-dibromo-1-[(2-chloro-1,3-thiazol-5-yl)methylamino]anthracene-9,10-dione
CID 168580735
CID 174211187
CID 174211187
2-chloro-N-(2,4-dibromo-9,10-dioxoanthracen-1-yl)propanamide
CID 18877497
1-[2,6-dibromo-4-[2-(1-hydroxyethoxy)ethyl]anilino]-4-hydroxyanthracene-9,10-dione
CID 71022140

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-hydroxy-1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione?
The IUPAC name of 2-bromo-4-hydroxy-1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione (CID 154383306) is 2-bromo-4-hydroxy-1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione.
What is the SMILES notation for 2-bromo-4-hydroxy-1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione?
The canonical SMILES for 2-bromo-4-hydroxy-1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(NCC(F)(F)F)c(Br)cc(O)c21.
What is the InChIKey of 2-bromo-4-hydroxy-1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione?
The InChIKey is JGBLCIWRHCYDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3NO3/c17-9-5-10(22)11-12(13(9)21-6-16(18,19)20)15(24)8-4-2-1-3-7(8)14(11)23/h1-5,21-22H,6H2.
What are the key properties of 2-bromo-4-hydroxy-1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione?
2-bromo-4-hydroxy-1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione has a molecular weight of 400.15 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-hydroxy-1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione is sourced from PubChem (CID 154383306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).