[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate

C17H14F3N3O5 — CID 7262000

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14F3N3O5/c1-22(2)12-6-3-9(7-13(12)23(26)27)17(25)28-8-14(24)21-11-5-4-10(18)15(19)16(11)20/h3-7H,8H2,1-2H3,(H,21,24)
InChIKeyCAAMSLCAWVNBSB-UHFFFAOYSA-N
MW397.31 g/mol
LogP2.87
Rot. Bonds6

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7262000) has the molecular formula C17H14F3N3O5 and a molecular weight of 397.31 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7262000
Molecular FormulaC17H14F3N3O5
Molecular Weight397.31 g/mol
Exact Mass397.09
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14F3N3O5/c1-22(2)12-6-3-9(7-13(12)23(26)27)17(25)28-8-14(24)21-11-5-4-10(18)15(19)16(11)20/h3-7H,8H2,1-2H3,(H,21,24)
InChIKeyCAAMSLCAWVNBSB-UHFFFAOYSA-N
XLogP2.87
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262057
[2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262008
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650552
[2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650375
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261686
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261672
(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7261937
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 4-chlorobenzoate
CID 7483993
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562615
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 7991426
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate
CID 2349931

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate (CID 7262000) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate is CN(C)c1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is CAAMSLCAWVNBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O5/c1-22(2)12-6-3-9(7-13(12)23(26)27)17(25)28-8-14(24)21-11-5-4-10(18)15(19)16(11)20/h3-7H,8H2,1-2H3,(H,21,24).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 397.31 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7262000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).