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

C15H11Cl6FN4O2 — CID 57114024

IUPACethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate
SMILESCCOC(=O)CNc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(F)c1
InChIInChI=1S/C15H11Cl6FN4O2/c1-2-28-10(27)6-23-7-3-4-8(9(22)5-7)11-24-12(14(16,17)18)26-13(25-11)15(19,20)21/h3-5,23H,2,6H2,1H3
InChIKeyXODQZNRCQBZOKC-UHFFFAOYSA-N
MW511.00 g/mol
LogP5.31
Rot. Bonds5

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

ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate (PubChem CID 57114024) has the molecular formula C15H11Cl6FN4O2 and a molecular weight of 511.00 g/mol. Its IUPAC name is ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate
PubChem CID57114024
Molecular FormulaC15H11Cl6FN4O2
Molecular Weight511.00 g/mol
Exact Mass507.90
IUPAC Nameethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate
SMILESCCOC(=O)CNc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(F)c1
InChIInChI=1S/C15H11Cl6FN4O2/c1-2-28-10(27)6-23-7-3-4-8(9(22)5-7)11-24-12(14(16,17)18)26-13(25-11)15(19,20)21/h3-5,23H,2,6H2,1H3
InChIKeyXODQZNRCQBZOKC-UHFFFAOYSA-N
XLogP5.31
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.00
LogP ≤ 55.31
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-chloro-6-(4-toluidino)-1,3,5-triazin-2-yl]amino}acetate
CID 4237348
Methyl {[4-chloro-6-(4-toluidino)-1,3,5-triazin-2-yl]amino}acetate
CID 790428
ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-ethoxy-2-oxoethyl)-3-fluoroanilino]acetate
CID 21257193
ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-ethoxy-2-oxoethyl)-2-fluoroanilino]acetate
CID 22065347
Diethyl 2,2'-((4-(4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl)-2-bromophenyl)azanediyl)diacetate
CID 22065366
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-chloroethyl)-3-fluoroaniline
CID 54231641
Ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluoroanilino]acetate
CID 57035603
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-chloroethyl)-2-fluoroaniline
CID 57118958
Ethyl 2-[4-[4,6-bis(dichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate
CID 68557839
ethyl N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]carbamate
CID 87685782
N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]-N-ethoxyformamide
CID 87685786
3-Oxopropyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluoroanilino]acetate
CID 89971070

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate?
The IUPAC name of ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate (CID 57114024) is ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate.
What is the SMILES notation for ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate?
The canonical SMILES for ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate is CCOC(=O)CNc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(F)c1.
What is the InChIKey of ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate?
The InChIKey is XODQZNRCQBZOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl6FN4O2/c1-2-28-10(27)6-23-7-3-4-8(9(22)5-7)11-24-12(14(16,17)18)26-13(25-11)15(19,20)21/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]-3-fluoroanilino]acetate?
ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-fluoroanilino]acetate has a molecular weight of 511.00 g/mol, XLogP of 5.31, 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]-3-fluoroanilino]acetate is sourced from PubChem (CID 57114024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).