6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione

C17H14F3N3O3 — CID 67211114

IUPAC6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione
SMILESCN(C)CCNC1=CC(=O)c2nc(-c3ccc(F)c(F)c3F)oc2C1=O
InChIInChI=1S/C17H14F3N3O3/c1-23(2)6-5-21-10-7-11(24)14-16(15(10)25)26-17(22-14)8-3-4-9(18)13(20)12(8)19/h3-4,7,21H,5-6H2,1-2H3
InChIKeyNAUXKTIUCKPFBZ-UHFFFAOYSA-N
MW365.31 g/mol
LogP2.17
Rot. Bonds5

About 6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione

6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione (PubChem CID 67211114) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione
PubChem CID67211114
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione
SMILESCN(C)CCNC1=CC(=O)c2nc(-c3ccc(F)c(F)c3F)oc2C1=O
InChIInChI=1S/C17H14F3N3O3/c1-23(2)6-5-21-10-7-11(24)14-16(15(10)25)26-17(22-14)8-3-4-9(18)13(20)12(8)19/h3-4,7,21H,5-6H2,1-2H3
InChIKeyNAUXKTIUCKPFBZ-UHFFFAOYSA-N
XLogP2.17
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione
CID 67211064
6-[2-(dimethylamino)ethylamino]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazole-4,7-dione
CID 68958711
2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
CID 67210261
6-[2-(dimethylamino)ethylamino]-2-(3,4,5-trimethoxyphenyl)-1,3-benzoxazole-4,7-dione
CID 69221684
2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
CID 69220579
2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione
CID 67210869
2-[(2-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione
CID 67392359
6-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione
CID 91053759
5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione
CID 91570473
2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione
CID 91574308
2-[2-(dimethylamino)ethylamino]benzo[g]quinoline-5,10-dione
CID 67868318
N-[[5-(2,3,4-trifluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 79756384

Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione?
The IUPAC name of 6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione (CID 67211114) is 6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione is CN(C)CCNC1=CC(=O)c2nc(-c3ccc(F)c(F)c3F)oc2C1=O.
What is the InChIKey of 6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione?
The InChIKey is NAUXKTIUCKPFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c1-23(2)6-5-21-10-7-11(24)14-16(15(10)25)26-17(22-14)8-3-4-9(18)13(20)12(8)19/h3-4,7,21H,5-6H2,1-2H3.
What are the key properties of 6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione?
6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione has a molecular weight of 365.31 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 67211114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).