ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate

C19H17BrCl6N4O4 — CID 22065351

IUPACethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(Br)c1
InChIInChI=1S/C19H17BrCl6N4O4/c1-3-33-13(31)8-30(9-14(32)34-4-2)10-5-6-11(12(20)7-10)15-27-16(18(21,22)23)29-17(28-15)19(24,25)26/h5-7H,3-4,8-9H2,1-2H3
InChIKeyGLHBZXAMBGYQJO-UHFFFAOYSA-N
MW657.99 g/mol
LogP5.89
Rot. Bonds8

About ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate

ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate (PubChem CID 22065351) has the molecular formula C19H17BrCl6N4O4 and a molecular weight of 657.99 g/mol. Its IUPAC name is ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate
PubChem CID22065351
Molecular FormulaC19H17BrCl6N4O4
Molecular Weight657.99 g/mol
Exact Mass653.86
IUPAC Nameethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(Br)c1
InChIInChI=1S/C19H17BrCl6N4O4/c1-3-33-13(31)8-30(9-14(32)34-4-2)10-5-6-11(12(20)7-10)15-27-16(18(21,22)23)29-17(28-15)19(24,25)26/h5-7H,3-4,8-9H2,1-2H3
InChIKeyGLHBZXAMBGYQJO-UHFFFAOYSA-N
XLogP5.89
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.99
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate?
The IUPAC name of ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate (CID 22065351) is ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate?
The canonical SMILES for ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate is CCOC(=O)CN(CC(=O)OCC)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(Br)c1.
What is the InChIKey of ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate?
The InChIKey is GLHBZXAMBGYQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrCl6N4O4/c1-3-33-13(31)8-30(9-14(32)34-4-2)10-5-6-11(12(20)7-10)15-27-16(18(21,22)23)29-17(28-15)19(24,25)26/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate?
ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate has a molecular weight of 657.99 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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]-3-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate is sourced from PubChem (CID 22065351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).