2,3-difluoro-1,4-bis(1-hydroxyethylamino)anthracene-9,10-dione

C18H16F2N2O4 — CID 155024101

IUPAC2,3-difluoro-1,4-bis(1-hydroxyethylamino)anthracene-9,10-dione
SMILESCC(O)Nc1c(F)c(F)c(NC(C)O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16F2N2O4/c1-7(23)21-15-11-12(16(22-8(2)24)14(20)13(15)19)18(26)10-6-4-3-5-9(10)17(11)25/h3-8,21-24H,1-2H3
InChIKeyDPCQRJVKQFAMJS-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.24
Rot. Bonds4

About 2,3-difluoro-1,4-bis(1-hydroxyethylamino)anthracene-9,10-dione

2,3-difluoro-1,4-bis(1-hydroxyethylamino)anthracene-9,10-dione (PubChem CID 155024101) has the molecular formula C18H16F2N2O4 and a molecular weight of 362.33 g/mol. Its IUPAC name is 2,3-difluoro-1,4-bis(1-hydroxyethylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name2,3-difluoro-1,4-bis(1-hydroxyethylamino)anthracene-9,10-dione
PubChem CID155024101
Molecular FormulaC18H16F2N2O4
Molecular Weight362.33 g/mol
Exact Mass362.11
IUPAC Name2,3-difluoro-1,4-bis(1-hydroxyethylamino)anthracene-9,10-dione
SMILESCC(O)Nc1c(F)c(F)c(NC(C)O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H16F2N2O4/c1-7(23)21-15-11-12(16(22-8(2)24)14(20)13(15)19)18(26)10-6-4-3-5-9(10)17(11)25/h3-8,21-24H,1-2H3
InChIKeyDPCQRJVKQFAMJS-UHFFFAOYSA-N
XLogP2.24
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.24
H-Bond Donors ≤ 54
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-1-(propan-2-ylamino)fluoren-9-one
CID 70613160
1,4-bis(1-aminoethylamino)anthracene-9,10-dione
CID 68952236
2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione
CID 21419205
anthracene-9,10-dione;propane-1,2-diol
CID 174585361
1-(1-aminoethylamino)anthracene-9,10-dione
CID 150877100
5-fluoro-6-methoxybenzo[a]anthracene-7,12-dione
CID 102401480
ethane;bis(fluoren-9-one);methanol
CID 162250310
dimethyl 9,10-dioxoanthracene-1,4-dicarboxylate
CID 11771669
1,3-dimethylbenzo[f][2]benzoselenole-4,9-dione
CID 153490221
2-chloro-N-(2,4-dibromo-9,10-dioxoanthracen-1-yl)propanamide
CID 18877497
2-fluoro-1-(propylamino)fluoren-9-one
CID 70613596
1,4-difluoro-2,3-bis(2,3,4-trichloroanilino)anthracene-9,10-dione
CID 146457214

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1,4-bis(1-hydroxyethylamino)anthracene-9,10-dione?
The IUPAC name of 2,3-difluoro-1,4-bis(1-hydroxyethylamino)anthracene-9,10-dione (CID 155024101) is 2,3-difluoro-1,4-bis(1-hydroxyethylamino)anthracene-9,10-dione.
What is the SMILES notation for 2,3-difluoro-1,4-bis(1-hydroxyethylamino)anthracene-9,10-dione?
The canonical SMILES for 2,3-difluoro-1,4-bis(1-hydroxyethylamino)anthracene-9,10-dione is CC(O)Nc1c(F)c(F)c(NC(C)O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2,3-difluoro-1,4-bis(1-hydroxyethylamino)anthracene-9,10-dione?
The InChIKey is DPCQRJVKQFAMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O4/c1-7(23)21-15-11-12(16(22-8(2)24)14(20)13(15)19)18(26)10-6-4-3-5-9(10)17(11)25/h3-8,21-24H,1-2H3.
What are the key properties of 2,3-difluoro-1,4-bis(1-hydroxyethylamino)anthracene-9,10-dione?
2,3-difluoro-1,4-bis(1-hydroxyethylamino)anthracene-9,10-dione has a molecular weight of 362.33 g/mol, XLogP of 2.24, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1,4-bis(1-hydroxyethylamino)anthracene-9,10-dione is sourced from PubChem (CID 155024101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).