ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate

C15H11BrCl6N4O2 — CID 57161719

IUPACethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate
SMILESCCOC(=O)CNc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Br
InChIInChI=1S/C15H11BrCl6N4O2/c1-2-28-10(27)6-23-9-4-3-7(5-8(9)16)11-24-12(14(17,18)19)26-13(25-11)15(20,21)22/h3-5,23H,2,6H2,1H3
InChIKeyXPDUVNAZDGENHS-UHFFFAOYSA-N
MW571.90 g/mol
LogP5.93
Rot. Bonds5

About ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate

ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate (PubChem CID 57161719) has the molecular formula C15H11BrCl6N4O2 and a molecular weight of 571.90 g/mol. Its IUPAC name is ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate
PubChem CID57161719
Molecular FormulaC15H11BrCl6N4O2
Molecular Weight571.90 g/mol
Exact Mass567.82
IUPAC Nameethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate
SMILESCCOC(=O)CNc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Br
InChIInChI=1S/C15H11BrCl6N4O2/c1-2-28-10(27)6-23-9-4-3-7(5-8(9)16)11-24-12(14(17,18)19)26-13(25-11)15(20,21)22/h3-5,23H,2,6H2,1H3
InChIKeyXPDUVNAZDGENHS-UHFFFAOYSA-N
XLogP5.93
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.90
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloroanilino]acetate
CID 57135003
ethyl 2-(2-bromo-4-carbamothioylanilino)acetate
CID 82805016
ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 87100583
ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate
CID 174704092
ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate
CID 22065351
ethyl 2-(2,5-dibromoanilino)acetate
CID 61467112
ethyl 2-(5-bromo-2-methylanilino)acetate
CID 43806067
ethyl 2-[(5,6-dibromo-2-pyridinyl)amino]acetate
CID 167740848
methyl 2-(2-bromo-4-chloroanilino)acetate
CID 80978880
ethyl 2-(2-chloro-5-methylanilino)acetate
CID 103768009
ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate
CID 10592499
1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine
CID 118250242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate?
The IUPAC name of ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate (CID 57161719) is ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate.
What is the SMILES notation for ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate?
The canonical SMILES for ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate is CCOC(=O)CNc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Br.
What is the InChIKey of ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate?
The InChIKey is XPDUVNAZDGENHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl6N4O2/c1-2-28-10(27)6-23-9-4-3-7(5-8(9)16)11-24-12(14(17,18)19)26-13(25-11)15(20,21)22/h3-5,23H,2,6H2,1H3.
What are the key properties of ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate?
ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate has a molecular weight of 571.90 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromoanilino]acetate is sourced from PubChem (CID 57161719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).