2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-(methylamino)anthracene-9,10-dione

C18H10F7NO2 — CID 15194746

IUPAC2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-(methylamino)anthracene-9,10-dione
SMILESCNc1c(C(F)(F)C(F)(F)C(F)(F)F)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H10F7NO2/c1-26-13-11(16(19,20)17(21,22)18(23,24)25)7-6-10-12(13)15(28)9-5-3-2-4-8(9)14(10)27/h2-7,26H,1H3
InChIKeyCZMMJUIUKPMQJS-UHFFFAOYSA-N
MW405.27 g/mol
LogP4.79
Rot. Bonds3

About 2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-(methylamino)anthracene-9,10-dione

2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-(methylamino)anthracene-9,10-dione (PubChem CID 15194746) has the molecular formula C18H10F7NO2 and a molecular weight of 405.27 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-(methylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-(methylamino)anthracene-9,10-dione
PubChem CID15194746
Molecular FormulaC18H10F7NO2
Molecular Weight405.27 g/mol
Exact Mass405.06
IUPAC Name2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-(methylamino)anthracene-9,10-dione
SMILESCNc1c(C(F)(F)C(F)(F)C(F)(F)F)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C18H10F7NO2/c1-26-13-11(16(19,20)17(21,22)18(23,24)25)7-6-10-12(13)15(28)9-5-3-2-4-8(9)14(10)27/h2-7,26H,1H3
InChIKeyCZMMJUIUKPMQJS-UHFFFAOYSA-N
XLogP4.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 54.79
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(methylamino)anthracene-9,10-dione
CID 19897935
1-(dimethylamino)-4-(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione
CID 15194752
1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 12622701
1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione
CID 139617666
2-amino-3-bromo-1-(methylamino)anthracene-9,10-dione
CID 151786578
2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione
CID 21419205
N,N'-bis(2-methyl-9,10-dioxoanthracen-1-yl)propanediamide
CID 2749322
1-bromo-3-chloro-2-(methylamino)anthracene-9,10-dione
CID 154103048
2-fluoro-1-(propan-2-ylamino)fluoren-9-one
CID 70613160
2-methyl-N-(2-methyl-9,10-dioxoanthracen-1-yl)propanamide
CID 2752532
N-(2-formyl-9,10-dioxoanthracen-1-yl)acetamide
CID 2749308
1-(2,2,2-trifluoroethylamino)anthracene-9,10-dione
CID 154105166

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-(methylamino)anthracene-9,10-dione?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-(methylamino)anthracene-9,10-dione (CID 15194746) is 2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-(methylamino)anthracene-9,10-dione.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-(methylamino)anthracene-9,10-dione?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-(methylamino)anthracene-9,10-dione is CNc1c(C(F)(F)C(F)(F)C(F)(F)F)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-(methylamino)anthracene-9,10-dione?
The InChIKey is CZMMJUIUKPMQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F7NO2/c1-26-13-11(16(19,20)17(21,22)18(23,24)25)7-6-10-12(13)15(28)9-5-3-2-4-8(9)14(10)27/h2-7,26H,1H3.
What are the key properties of 2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-(methylamino)anthracene-9,10-dione?
2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-(methylamino)anthracene-9,10-dione has a molecular weight of 405.27 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-(methylamino)anthracene-9,10-dione is sourced from PubChem (CID 15194746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).