1-bromo-3-(chloromethyl)-2-fluorobenzene

C7H5BrClF — CID 20538774

IUPAC1-bromo-3-(chloromethyl)-2-fluorobenzene
SMILESFc1c(Br)cccc1CCl
InChIInChI=1S/C7H5BrClF/c8-6-3-1-2-5(4-9)7(6)10/h1-3H,4H2
InChIKeyKQLBOTQKXUSZMJ-UHFFFAOYSA-N
MW223.47 g/mol
LogP3.33
Rot. Bonds1

About 1-bromo-3-(chloromethyl)-2-fluorobenzene

1-bromo-3-(chloromethyl)-2-fluorobenzene (PubChem CID 20538774) has the molecular formula C7H5BrClF and a molecular weight of 223.47 g/mol. Its IUPAC name is 1-bromo-3-(chloromethyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-(chloromethyl)-2-fluorobenzene
PubChem CID20538774
Molecular FormulaC7H5BrClF
Molecular Weight223.47 g/mol
Exact Mass221.92
IUPAC Name1-bromo-3-(chloromethyl)-2-fluorobenzene
SMILESFc1c(Br)cccc1CCl
InChIInChI=1S/C7H5BrClF/c8-6-3-1-2-5(4-9)7(6)10/h1-3H,4H2
InChIKeyKQLBOTQKXUSZMJ-UHFFFAOYSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(chloromethyl)-2-fluorobenzene?
The IUPAC name of 1-bromo-3-(chloromethyl)-2-fluorobenzene (CID 20538774) is 1-bromo-3-(chloromethyl)-2-fluorobenzene.
What is the SMILES notation for 1-bromo-3-(chloromethyl)-2-fluorobenzene?
The canonical SMILES for 1-bromo-3-(chloromethyl)-2-fluorobenzene is Fc1c(Br)cccc1CCl.
What is the InChIKey of 1-bromo-3-(chloromethyl)-2-fluorobenzene?
The InChIKey is KQLBOTQKXUSZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClF/c8-6-3-1-2-5(4-9)7(6)10/h1-3H,4H2.
What are the key properties of 1-bromo-3-(chloromethyl)-2-fluorobenzene?
1-bromo-3-(chloromethyl)-2-fluorobenzene has a molecular weight of 223.47 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(chloromethyl)-2-fluorobenzene is sourced from PubChem (CID 20538774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).