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

C19H17Cl6FN4O4 — CID 22065347

IUPACethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-ethoxy-2-oxoethyl)-2-fluoroanilino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1F
InChIInChI=1S/C19H17Cl6FN4O4/c1-3-33-13(31)8-30(9-14(32)34-4-2)12-6-5-10(7-11(12)26)15-27-16(18(20,21)22)29-17(28-15)19(23,24)25/h5-7H,3-4,8-9H2,1-2H3
InChIKeyQYTGZOPMIAMDNC-UHFFFAOYSA-N
MW597.09 g/mol
LogP5.26
Rot. Bonds8

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

ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-ethoxy-2-oxoethyl)-2-fluoroanilino]acetate (PubChem CID 22065347) has the molecular formula C19H17Cl6FN4O4 and a molecular weight of 597.09 g/mol. Its IUPAC name is ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-ethoxy-2-oxoethyl)-2-fluoroanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-ethoxy-2-oxoethyl)-2-fluoroanilino]acetate
PubChem CID22065347
Molecular FormulaC19H17Cl6FN4O4
Molecular Weight597.09 g/mol
Exact Mass593.94
IUPAC Nameethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-ethoxy-2-oxoethyl)-2-fluoroanilino]acetate
SMILESCCOC(=O)CN(CC(=O)OCC)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1F
InChIInChI=1S/C19H17Cl6FN4O4/c1-3-33-13(31)8-30(9-14(32)34-4-2)12-6-5-10(7-11(12)26)15-27-16(18(20,21)22)29-17(28-15)19(23,24)25/h5-7H,3-4,8-9H2,1-2H3
InChIKeyQYTGZOPMIAMDNC-UHFFFAOYSA-N
XLogP5.26
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.09
LogP ≤ 55.26
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]-N-(2-ethoxy-2-oxoethyl)-2-fluoroanilino]acetate?
The IUPAC name of ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-ethoxy-2-oxoethyl)-2-fluoroanilino]acetate (CID 22065347) is ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-ethoxy-2-oxoethyl)-2-fluoroanilino]acetate.
What is the SMILES notation for ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-ethoxy-2-oxoethyl)-2-fluoroanilino]acetate?
The canonical SMILES for ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-ethoxy-2-oxoethyl)-2-fluoroanilino]acetate is CCOC(=O)CN(CC(=O)OCC)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1F.
What is the InChIKey of ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-ethoxy-2-oxoethyl)-2-fluoroanilino]acetate?
The InChIKey is QYTGZOPMIAMDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl6FN4O4/c1-3-33-13(31)8-30(9-14(32)34-4-2)12-6-5-10(7-11(12)26)15-27-16(18(20,21)22)29-17(28-15)19(23,24)25/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]-N-(2-ethoxy-2-oxoethyl)-2-fluoroanilino]acetate?
ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-ethoxy-2-oxoethyl)-2-fluoroanilino]acetate has a molecular weight of 597.09 g/mol, XLogP of 5.26, 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]-N-(2-ethoxy-2-oxoethyl)-2-fluoroanilino]acetate is sourced from PubChem (CID 22065347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).