1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione

C22H11F14NO2 — CID 139617666

IUPAC1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione
SMILESCN(C)c1c(C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)F)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H11F14NO2/c1-37(2)14-11(18(25,26)20(29,30)22(34,35)36)7-10(17(23,24)19(27,28)21(31,32)33)12-13(14)16(39)9-6-4-3-5-8(9)15(12)38/h3-7H,1-2H3
InChIKeyJXGRSZCLTUUWPD-UHFFFAOYSA-N
MW587.31 g/mol
LogP7.11
Rot. Bonds5

About 1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione

1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione (PubChem CID 139617666) has the molecular formula C22H11F14NO2 and a molecular weight of 587.31 g/mol. Its IUPAC name is 1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione
PubChem CID139617666
Molecular FormulaC22H11F14NO2
Molecular Weight587.31 g/mol
Exact Mass587.06
IUPAC Name1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione
SMILESCN(C)c1c(C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)F)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C22H11F14NO2/c1-37(2)14-11(18(25,26)20(29,30)22(34,35)36)7-10(17(23,24)19(27,28)21(31,32)33)12-13(14)16(39)9-6-4-3-5-8(9)15(12)38/h3-7H,1-2H3
InChIKeyJXGRSZCLTUUWPD-UHFFFAOYSA-N
XLogP7.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.31
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione with MolForge

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Related Compounds

1-(dimethylamino)-4-(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione
CID 15194752
2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-(methylamino)anthracene-9,10-dione
CID 15194746
2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)naphthalene-1,4-dione
CID 11710560
2,9-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-6,13-diphenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 46218423
1-chloro-4-(dimethylamino)anthracene-9,10-dione
CID 14225856
2-[5,6-bis(trifluoromethyl)-1,3-benzodithiol-2-ylidene]indene-1,3-dione
CID 58659846
2-(3,5-dichlorophenyl)-6-fluoro-N,N-dimethylaniline
CID 134631655
1,4-bis(N-methylanilino)anthracene-9,10-dione
CID 101406322
1,3-dimethylbenzo[f][2]benzoselenole-4,9-dione
CID 153490221
1-(dimethylamino)-4-methoxyanthracene-9,10-dione
CID 12750463
1-ethyl-4-[1-[2-[methyl(oxido)amino]-4-(trifluoromethyl)phenyl]ethyl]anthracene-9,10-dione
CID 59587862
1,4-dimethylanthracene-9,10-dione;2,3-dimethylanthracene-9,10-dione
CID 158117057

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione?
The IUPAC name of 1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione (CID 139617666) is 1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione.
What is the SMILES notation for 1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione?
The canonical SMILES for 1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione is CN(C)c1c(C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)F)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione?
The InChIKey is JXGRSZCLTUUWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F14NO2/c1-37(2)14-11(18(25,26)20(29,30)22(34,35)36)7-10(17(23,24)19(27,28)21(31,32)33)12-13(14)16(39)9-6-4-3-5-8(9)15(12)38/h3-7H,1-2H3.
What are the key properties of 1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione?
1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione has a molecular weight of 587.31 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione is sourced from PubChem (CID 139617666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).