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

C15H13Cl4FN4O2 — CID 68557839

IUPACethyl 2-[4-[4,6-bis(dichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate
SMILESCCOC(=O)CNc1ccc(-c2nc(C(Cl)Cl)nc(C(Cl)Cl)n2)c(F)c1
InChIInChI=1S/C15H13Cl4FN4O2/c1-2-26-10(25)6-21-7-3-4-8(9(20)5-7)13-22-14(11(16)17)24-15(23-13)12(18)19/h3-5,11-12,21H,2,6H2,1H3
InChIKeyXBTPTCZVAJIOGC-UHFFFAOYSA-N
MW442.11 g/mol
LogP4.61
Rot. Bonds7

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

ethyl 2-[4-[4,6-bis(dichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate (PubChem CID 68557839) has the molecular formula C15H13Cl4FN4O2 and a molecular weight of 442.11 g/mol. Its IUPAC name is ethyl 2-[4-[4,6-bis(dichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4,6-bis(dichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate
PubChem CID68557839
Molecular FormulaC15H13Cl4FN4O2
Molecular Weight442.11 g/mol
Exact Mass439.98
IUPAC Nameethyl 2-[4-[4,6-bis(dichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate
SMILESCCOC(=O)CNc1ccc(-c2nc(C(Cl)Cl)nc(C(Cl)Cl)n2)c(F)c1
InChIInChI=1S/C15H13Cl4FN4O2/c1-2-26-10(25)6-21-7-3-4-8(9(20)5-7)13-22-14(11(16)17)24-15(23-13)12(18)19/h3-5,11-12,21H,2,6H2,1H3
InChIKeyXBTPTCZVAJIOGC-UHFFFAOYSA-N
XLogP4.61
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.11
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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(dichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate?
The IUPAC name of ethyl 2-[4-[4,6-bis(dichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate (CID 68557839) is ethyl 2-[4-[4,6-bis(dichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate.
What is the SMILES notation for ethyl 2-[4-[4,6-bis(dichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate?
The canonical SMILES for ethyl 2-[4-[4,6-bis(dichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate is CCOC(=O)CNc1ccc(-c2nc(C(Cl)Cl)nc(C(Cl)Cl)n2)c(F)c1.
What is the InChIKey of ethyl 2-[4-[4,6-bis(dichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate?
The InChIKey is XBTPTCZVAJIOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl4FN4O2/c1-2-26-10(25)6-21-7-3-4-8(9(20)5-7)13-22-14(11(16)17)24-15(23-13)12(18)19/h3-5,11-12,21H,2,6H2,1H3.
What are the key properties of ethyl 2-[4-[4,6-bis(dichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate?
ethyl 2-[4-[4,6-bis(dichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate has a molecular weight of 442.11 g/mol, XLogP of 4.61, 7 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(dichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate is sourced from PubChem (CID 68557839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).