1-(2-bromophenoxy)-4-(chloromethyl)-2-fluorobenzene

C13H9BrClFO — CID 28946573

IUPAC1-(2-bromophenoxy)-4-(chloromethyl)-2-fluorobenzene
SMILESFc1cc(CCl)ccc1Oc1ccccc1Br
InChIInChI=1S/C13H9BrClFO/c14-10-3-1-2-4-12(10)17-13-6-5-9(8-15)7-11(13)16/h1-7H,8H2
InChIKeyVMKXUFBKGHJMRB-UHFFFAOYSA-N
MW315.57 g/mol
LogP5.12
Rot. Bonds3

About 1-(2-bromophenoxy)-4-(chloromethyl)-2-fluorobenzene

1-(2-bromophenoxy)-4-(chloromethyl)-2-fluorobenzene (PubChem CID 28946573) has the molecular formula C13H9BrClFO and a molecular weight of 315.57 g/mol. Its IUPAC name is 1-(2-bromophenoxy)-4-(chloromethyl)-2-fluorobenzene.

Molecular Properties

Compound Name1-(2-bromophenoxy)-4-(chloromethyl)-2-fluorobenzene
PubChem CID28946573
Molecular FormulaC13H9BrClFO
Molecular Weight315.57 g/mol
Exact Mass313.95
IUPAC Name1-(2-bromophenoxy)-4-(chloromethyl)-2-fluorobenzene
SMILESFc1cc(CCl)ccc1Oc1ccccc1Br
InChIInChI=1S/C13H9BrClFO/c14-10-3-1-2-4-12(10)17-13-6-5-9(8-15)7-11(13)16/h1-7H,8H2
InChIKeyVMKXUFBKGHJMRB-UHFFFAOYSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.57
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2-bromophenoxy)-4-(chloromethyl)-2-fluorobenzene?
The IUPAC name of 1-(2-bromophenoxy)-4-(chloromethyl)-2-fluorobenzene (CID 28946573) is 1-(2-bromophenoxy)-4-(chloromethyl)-2-fluorobenzene.
What is the SMILES notation for 1-(2-bromophenoxy)-4-(chloromethyl)-2-fluorobenzene?
The canonical SMILES for 1-(2-bromophenoxy)-4-(chloromethyl)-2-fluorobenzene is Fc1cc(CCl)ccc1Oc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenoxy)-4-(chloromethyl)-2-fluorobenzene?
The InChIKey is VMKXUFBKGHJMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFO/c14-10-3-1-2-4-12(10)17-13-6-5-9(8-15)7-11(13)16/h1-7H,8H2.
What are the key properties of 1-(2-bromophenoxy)-4-(chloromethyl)-2-fluorobenzene?
1-(2-bromophenoxy)-4-(chloromethyl)-2-fluorobenzene has a molecular weight of 315.57 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenoxy)-4-(chloromethyl)-2-fluorobenzene is sourced from PubChem (CID 28946573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).