1-(1-bromoethyl)-2,3,5-trichlorobenzene

C8H6BrCl3 — CID 174746168

IUPAC1-(1-bromoethyl)-2,3,5-trichlorobenzene
SMILESCC(Br)c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C8H6BrCl3/c1-4(9)6-2-5(10)3-7(11)8(6)12/h2-4H,1H3
InChIKeyBJBHKCHPPXMXAM-UHFFFAOYSA-N
MW288.40 g/mol
LogP5.10
Rot. Bonds1

About 1-(1-bromoethyl)-2,3,5-trichlorobenzene

1-(1-bromoethyl)-2,3,5-trichlorobenzene (PubChem CID 174746168) has the molecular formula C8H6BrCl3 and a molecular weight of 288.40 g/mol. Its IUPAC name is 1-(1-bromoethyl)-2,3,5-trichlorobenzene.

Molecular Properties

Compound Name1-(1-bromoethyl)-2,3,5-trichlorobenzene
PubChem CID174746168
Molecular FormulaC8H6BrCl3
Molecular Weight288.40 g/mol
Exact Mass285.87
IUPAC Name1-(1-bromoethyl)-2,3,5-trichlorobenzene
SMILESCC(Br)c1cc(Cl)cc(Cl)c1Cl
InChIInChI=1S/C8H6BrCl3/c1-4(9)6-2-5(10)3-7(11)8(6)12/h2-4H,1H3
InChIKeyBJBHKCHPPXMXAM-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.40
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-2,3,5-trichlorobenzene?
The IUPAC name of 1-(1-bromoethyl)-2,3,5-trichlorobenzene (CID 174746168) is 1-(1-bromoethyl)-2,3,5-trichlorobenzene.
What is the SMILES notation for 1-(1-bromoethyl)-2,3,5-trichlorobenzene?
The canonical SMILES for 1-(1-bromoethyl)-2,3,5-trichlorobenzene is CC(Br)c1cc(Cl)cc(Cl)c1Cl.
What is the InChIKey of 1-(1-bromoethyl)-2,3,5-trichlorobenzene?
The InChIKey is BJBHKCHPPXMXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrCl3/c1-4(9)6-2-5(10)3-7(11)8(6)12/h2-4H,1H3.
What are the key properties of 1-(1-bromoethyl)-2,3,5-trichlorobenzene?
1-(1-bromoethyl)-2,3,5-trichlorobenzene has a molecular weight of 288.40 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-2,3,5-trichlorobenzene is sourced from PubChem (CID 174746168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).