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

C15H11Cl7N4O2 — CID 57135003

IUPACethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloroanilino]acetate
SMILESCCOC(=O)CNc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Cl
InChIInChI=1S/C15H11Cl7N4O2/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
InChIKeyUIHQYKKLUMEBAU-UHFFFAOYSA-N
MW527.45 g/mol
LogP5.82
Rot. Bonds5

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

ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloroanilino]acetate (PubChem CID 57135003) has the molecular formula C15H11Cl7N4O2 and a molecular weight of 527.45 g/mol. Its IUPAC name is ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloroanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloroanilino]acetate
PubChem CID57135003
Molecular FormulaC15H11Cl7N4O2
Molecular Weight527.45 g/mol
Exact Mass523.87
IUPAC Nameethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloroanilino]acetate
SMILESCCOC(=O)CNc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Cl
InChIInChI=1S/C15H11Cl7N4O2/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
InChIKeyUIHQYKKLUMEBAU-UHFFFAOYSA-N
XLogP5.82
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.45
LogP ≤ 55.82
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-bromoanilino]acetate
CID 57161719
ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate
CID 174704092
1-N-[4-(3,4-dichlorophenyl)-6-(trichloromethyl)-1,3,5-triazin-2-yl]-2-methylpropane-1,2-diamine
CID 118250242
ethyl 2-[(2-ethoxy-2-oxoethyl)amino]acetate;2-(2-methylphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 87100583
ethyl 2-(2-chloro-5-methylanilino)acetate
CID 103768009
ethyl 2-(2-chloro-5-fluoro-4-methylanilino)acetate
CID 115257255
ethyl 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 5039478
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948
ethyl 2-[(6-amino-3,5-dichloro-2-pyridinyl)amino]acetate
CID 102756332
ethyl 2-(5-chloro-2,4-dimethoxyanilino)acetate
CID 28576135
ethyl 2-[(3,5-dichloro-6-hydrazinyl-2-pyridinyl)amino]acetate
CID 102761686
ethyl 2-[[6-(4-chloro-3-fluorophenyl)-2-(4-methoxyphenyl)pyrimidin-4-yl]amino]acetate
CID 58134499

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloroanilino]acetate?
The IUPAC name of ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloroanilino]acetate (CID 57135003) is ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloroanilino]acetate.
What is the SMILES notation for ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloroanilino]acetate?
The canonical SMILES for ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloroanilino]acetate is CCOC(=O)CNc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Cl.
What is the InChIKey of ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloroanilino]acetate?
The InChIKey is UIHQYKKLUMEBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl7N4O2/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-chloroanilino]acetate?
ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloroanilino]acetate has a molecular weight of 527.45 g/mol, XLogP of 5.82, 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-chloroanilino]acetate is sourced from PubChem (CID 57135003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).