1-ethyl-4-[1-[2-[methyl(oxido)amino]-4-(trifluoromethyl)phenyl]ethyl]anthracene-9,10-dione

C26H21F3NO3- — CID 59587862

IUPAC1-ethyl-4-[1-[2-[methyl(oxido)amino]-4-(trifluoromethyl)phenyl]ethyl]anthracene-9,10-dione
SMILESCCc1ccc(C(C)c2ccc(C(F)(F)F)cc2N(C)[O-])c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H21F3NO3/c1-4-15-9-11-18(23-22(15)24(31)19-7-5-6-8-20(19)25(23)32)14(2)17-12-10-16(26(27,28)29)13-21(17)30(3)33/h5-14H,4H2,1-3H3/q-1
InChIKeyCECXPNMKLNZXRS-UHFFFAOYSA-N
MW452.45 g/mol
LogP6.13
Rot. Bonds4

About 1-ethyl-4-[1-[2-[methyl(oxido)amino]-4-(trifluoromethyl)phenyl]ethyl]anthracene-9,10-dione

1-ethyl-4-[1-[2-[methyl(oxido)amino]-4-(trifluoromethyl)phenyl]ethyl]anthracene-9,10-dione (PubChem CID 59587862) has the molecular formula C26H21F3NO3- and a molecular weight of 452.45 g/mol. Its IUPAC name is 1-ethyl-4-[1-[2-[methyl(oxido)amino]-4-(trifluoromethyl)phenyl]ethyl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-ethyl-4-[1-[2-[methyl(oxido)amino]-4-(trifluoromethyl)phenyl]ethyl]anthracene-9,10-dione
PubChem CID59587862
Molecular FormulaC26H21F3NO3-
Molecular Weight452.45 g/mol
Exact Mass452.15
IUPAC Name1-ethyl-4-[1-[2-[methyl(oxido)amino]-4-(trifluoromethyl)phenyl]ethyl]anthracene-9,10-dione
SMILESCCc1ccc(C(C)c2ccc(C(F)(F)F)cc2N(C)[O-])c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C26H21F3NO3/c1-4-15-9-11-18(23-22(15)24(31)19-7-5-6-8-20(19)25(23)32)14(2)17-12-10-16(26(27,28)29)13-21(17)30(3)33/h5-14H,4H2,1-3H3/q-1
InChIKeyCECXPNMKLNZXRS-UHFFFAOYSA-N
XLogP6.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene
CID 154659547
2-ethyl-1-phenyl-4-(trifluoromethyl)benzene
CID 19702469
1,2-diethyl-3-[2-methyl-5-(trifluoromethyl)phenyl]benzene
CID 130243350
2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727
2-methyl-1-(2-phenylethyl)-4-(trifluoromethyl)benzene
CID 91426393
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylpropane-1-sulfonamide
CID 110604267
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 84511027
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
1-(dimethylamino)-4-(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione
CID 15194752
2-ethyl-5-(trifluoromethyl)benzonitrile
CID 66612776
2-N-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103187678
1-(dimethylamino)-2,4-bis(1,1,2,2,3,3,3-heptafluoropropyl)anthracene-9,10-dione
CID 139617666

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[1-[2-[methyl(oxido)amino]-4-(trifluoromethyl)phenyl]ethyl]anthracene-9,10-dione?
The IUPAC name of 1-ethyl-4-[1-[2-[methyl(oxido)amino]-4-(trifluoromethyl)phenyl]ethyl]anthracene-9,10-dione (CID 59587862) is 1-ethyl-4-[1-[2-[methyl(oxido)amino]-4-(trifluoromethyl)phenyl]ethyl]anthracene-9,10-dione.
What is the SMILES notation for 1-ethyl-4-[1-[2-[methyl(oxido)amino]-4-(trifluoromethyl)phenyl]ethyl]anthracene-9,10-dione?
The canonical SMILES for 1-ethyl-4-[1-[2-[methyl(oxido)amino]-4-(trifluoromethyl)phenyl]ethyl]anthracene-9,10-dione is CCc1ccc(C(C)c2ccc(C(F)(F)F)cc2N(C)[O-])c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-ethyl-4-[1-[2-[methyl(oxido)amino]-4-(trifluoromethyl)phenyl]ethyl]anthracene-9,10-dione?
The InChIKey is CECXPNMKLNZXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3NO3/c1-4-15-9-11-18(23-22(15)24(31)19-7-5-6-8-20(19)25(23)32)14(2)17-12-10-16(26(27,28)29)13-21(17)30(3)33/h5-14H,4H2,1-3H3/q-1.
What are the key properties of 1-ethyl-4-[1-[2-[methyl(oxido)amino]-4-(trifluoromethyl)phenyl]ethyl]anthracene-9,10-dione?
1-ethyl-4-[1-[2-[methyl(oxido)amino]-4-(trifluoromethyl)phenyl]ethyl]anthracene-9,10-dione has a molecular weight of 452.45 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[1-[2-[methyl(oxido)amino]-4-(trifluoromethyl)phenyl]ethyl]anthracene-9,10-dione is sourced from PubChem (CID 59587862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).