2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene

C8H6BrCl2F — CID 54578784

IUPAC2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene
SMILESCC(Br)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C8H6BrCl2F/c1-4(9)7-5(10)2-3-6(12)8(7)11/h2-4H,1H3
InChIKeyDBEOITYJIRUOBF-UHFFFAOYSA-N
MW271.94 g/mol
LogP4.59
Rot. Bonds1

About 2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene

2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene (PubChem CID 54578784) has the molecular formula C8H6BrCl2F and a molecular weight of 271.94 g/mol. Its IUPAC name is 2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene.

Molecular Properties

Compound Name2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene
PubChem CID54578784
Molecular FormulaC8H6BrCl2F
Molecular Weight271.94 g/mol
Exact Mass269.90
IUPAC Name2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene
SMILESCC(Br)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C8H6BrCl2F/c1-4(9)7-5(10)2-3-6(12)8(7)11/h2-4H,1H3
InChIKeyDBEOITYJIRUOBF-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.94
LogP ≤ 54.59
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 2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene?
The IUPAC name of 2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene (CID 54578784) is 2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene.
What is the SMILES notation for 2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene?
The canonical SMILES for 2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene is CC(Br)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene?
The InChIKey is DBEOITYJIRUOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrCl2F/c1-4(9)7-5(10)2-3-6(12)8(7)11/h2-4H,1H3.
What are the key properties of 2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene?
2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene has a molecular weight of 271.94 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-1,3-dichloro-4-fluorobenzene is sourced from PubChem (CID 54578784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).