1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione

C17H13F2NO3 — CID 154257924

IUPAC1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione
SMILESCC(F)(F)CNc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H13F2NO3/c1-17(18,19)8-20-11-6-7-12(21)14-13(11)15(22)9-4-2-3-5-10(9)16(14)23/h2-7,20-21H,8H2,1H3
InChIKeyPGAIDZQGSLAXNU-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.23
Rot. Bonds3

About 1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione

1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione (PubChem CID 154257924) has the molecular formula C17H13F2NO3 and a molecular weight of 317.29 g/mol. Its IUPAC name is 1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione
PubChem CID154257924
Molecular FormulaC17H13F2NO3
Molecular Weight317.29 g/mol
Exact Mass317.09
IUPAC Name1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione
SMILESCC(F)(F)CNc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C17H13F2NO3/c1-17(18,19)8-20-11-6-7-12(21)14-13(11)15(22)9-4-2-3-5-10(9)16(14)23/h2-7,20-21H,8H2,1H3
InChIKeyPGAIDZQGSLAXNU-UHFFFAOYSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione?
The IUPAC name of 1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione (CID 154257924) is 1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione?
The canonical SMILES for 1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione is CC(F)(F)CNc1ccc(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione?
The InChIKey is PGAIDZQGSLAXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO3/c1-17(18,19)8-20-11-6-7-12(21)14-13(11)15(22)9-4-2-3-5-10(9)16(14)23/h2-7,20-21H,8H2,1H3.
What are the key properties of 1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione?
1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione has a molecular weight of 317.29 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 154257924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).