(2,4,6-tribromophenyl) 2,2-dichloroacetate

C8H3Br3Cl2O2 — CID 14365696

IUPAC(2,4,6-tribromophenyl) 2,2-dichloroacetate
SMILESO=C(Oc1c(Br)cc(Br)cc1Br)C(Cl)Cl
InChIInChI=1S/C8H3Br3Cl2O2/c9-3-1-4(10)6(5(11)2-3)15-8(14)7(12)13/h1-2,7H
InChIKeyVLASWKLCPVQLGD-UHFFFAOYSA-N
MW441.73 g/mol
LogP4.68
Rot. Bonds2

About (2,4,6-tribromophenyl) 2,2-dichloroacetate

(2,4,6-tribromophenyl) 2,2-dichloroacetate (PubChem CID 14365696) has the molecular formula C8H3Br3Cl2O2 and a molecular weight of 441.73 g/mol. Its IUPAC name is (2,4,6-tribromophenyl) 2,2-dichloroacetate.

Molecular Properties

Compound Name(2,4,6-tribromophenyl) 2,2-dichloroacetate
PubChem CID14365696
Molecular FormulaC8H3Br3Cl2O2
Molecular Weight441.73 g/mol
Exact Mass437.71
IUPAC Name(2,4,6-tribromophenyl) 2,2-dichloroacetate
SMILESO=C(Oc1c(Br)cc(Br)cc1Br)C(Cl)Cl
InChIInChI=1S/C8H3Br3Cl2O2/c9-3-1-4(10)6(5(11)2-3)15-8(14)7(12)13/h1-2,7H
InChIKeyVLASWKLCPVQLGD-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.73
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-tribromophenyl) propanoate
CID 3018659
(2,4,6-tribromophenyl) 3,5-dibromobenzoate
CID 19911714
1,3,5-tribromo-2-[1-(2,4,6-tribromophenoxy)ethenoxy]benzene
CID 138377093
(2,4,6-tribromophenyl) N-chlorosulfonylcarbamate
CID 116799018
2-(2,4-dibromo-6-chlorophenoxy)acetamide
CID 91674426
2-chloro-3-(2,4,6-tribromophenyl)propanamide
CID 104513227
(2,4,6-tribromophenyl) benzoate
CID 13070430
prop-2-enyl 2-(2,4,6-tribromophenoxy)acetate
CID 139610668
1-(4-fluorophenyl)-2-(2,4,6-tribromophenoxy)ethanone
CID 60665300
(2,4,6-tribromophenyl) naphthalene-1-carboxylate
CID 4586991
methyl 3-(2,4,6-tribromophenoxy)propanoate
CID 29005554
methyl 2-(2,4,6-tribromophenoxy)pent-2-enoate
CID 174815587

Frequently Asked Questions

What is the IUPAC name of (2,4,6-tribromophenyl) 2,2-dichloroacetate?
The IUPAC name of (2,4,6-tribromophenyl) 2,2-dichloroacetate (CID 14365696) is (2,4,6-tribromophenyl) 2,2-dichloroacetate.
What is the SMILES notation for (2,4,6-tribromophenyl) 2,2-dichloroacetate?
The canonical SMILES for (2,4,6-tribromophenyl) 2,2-dichloroacetate is O=C(Oc1c(Br)cc(Br)cc1Br)C(Cl)Cl.
What is the InChIKey of (2,4,6-tribromophenyl) 2,2-dichloroacetate?
The InChIKey is VLASWKLCPVQLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Br3Cl2O2/c9-3-1-4(10)6(5(11)2-3)15-8(14)7(12)13/h1-2,7H.
What are the key properties of (2,4,6-tribromophenyl) 2,2-dichloroacetate?
(2,4,6-tribromophenyl) 2,2-dichloroacetate has a molecular weight of 441.73 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tribromophenyl) 2,2-dichloroacetate is sourced from PubChem (CID 14365696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).