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

C19H17BrCl6N4O4 — CID 90232812

IUPAC2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(1-ethoxy-2-oxoethyl)anilino]-2-ethoxyacetaldehyde
SMILESCCOC(C=O)N(c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(Br)c1)C(C=O)OCC
InChIInChI=1S/C19H17BrCl6N4O4/c1-3-33-13(8-31)30(14(9-32)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/h5-9,13-14H,3-4H2,1-2H3
InChIKeyOFSMORTUCHBTPH-UHFFFAOYSA-N
MW657.99 g/mol
LogP5.88
Rot. Bonds10

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

2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(1-ethoxy-2-oxoethyl)anilino]-2-ethoxyacetaldehyde (PubChem CID 90232812) has the molecular formula C19H17BrCl6N4O4 and a molecular weight of 657.99 g/mol. Its IUPAC name is 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(1-ethoxy-2-oxoethyl)anilino]-2-ethoxyacetaldehyde.

Molecular Properties

Compound Name2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(1-ethoxy-2-oxoethyl)anilino]-2-ethoxyacetaldehyde
PubChem CID90232812
Molecular FormulaC19H17BrCl6N4O4
Molecular Weight657.99 g/mol
Exact Mass653.86
IUPAC Name2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(1-ethoxy-2-oxoethyl)anilino]-2-ethoxyacetaldehyde
SMILESCCOC(C=O)N(c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(Br)c1)C(C=O)OCC
InChIInChI=1S/C19H17BrCl6N4O4/c1-3-33-13(8-31)30(14(9-32)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/h5-9,13-14H,3-4H2,1-2H3
InChIKeyOFSMORTUCHBTPH-UHFFFAOYSA-N
XLogP5.88
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.99
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(2-ethoxy-2-oxoethyl)anilino]acetate
CID 22065351
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-ethylperoxyethenyl)aniline
CID 59592160
ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate
CID 174704092
1-chloro-N-(chloromethyl)methanamine;2-(2-chlorophenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 126707772
N-[[2-(2-bromo-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]methyl]ethanamine
CID 107915637
4-[2-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]ethenyl]-2-ethoxyphenol
CID 136660167
ethyl 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloroanilino]acetate
CID 57135003
2-(6-bromo-1,2,4-benzotriazin-3-yl)-2-ethoxyacetaldehyde
CID 87707717
4-(4-bromo-3-chloro-2-fluorophenyl)-6-ethoxy-N-ethyl-1,3,5-triazin-2-amine
CID 106763667
4,6-dibromo-2-(1-ethoxybutyl)pyrimidine
CID 116706762
methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate
CID 58719245
3-bromo-4-(1-ethoxyethyl)pyridine
CID 71104941

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(1-ethoxy-2-oxoethyl)anilino]-2-ethoxyacetaldehyde?
The IUPAC name of 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(1-ethoxy-2-oxoethyl)anilino]-2-ethoxyacetaldehyde (CID 90232812) is 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(1-ethoxy-2-oxoethyl)anilino]-2-ethoxyacetaldehyde.
What is the SMILES notation for 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(1-ethoxy-2-oxoethyl)anilino]-2-ethoxyacetaldehyde?
The canonical SMILES for 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(1-ethoxy-2-oxoethyl)anilino]-2-ethoxyacetaldehyde is CCOC(C=O)N(c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)c(Br)c1)C(C=O)OCC.
What is the InChIKey of 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(1-ethoxy-2-oxoethyl)anilino]-2-ethoxyacetaldehyde?
The InChIKey is OFSMORTUCHBTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrCl6N4O4/c1-3-33-13(8-31)30(14(9-32)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/h5-9,13-14H,3-4H2,1-2H3.
What are the key properties of 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(1-ethoxy-2-oxoethyl)anilino]-2-ethoxyacetaldehyde?
2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(1-ethoxy-2-oxoethyl)anilino]-2-ethoxyacetaldehyde has a molecular weight of 657.99 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-bromo-N-(1-ethoxy-2-oxoethyl)anilino]-2-ethoxyacetaldehyde is sourced from PubChem (CID 90232812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).