2-bromo-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene

C13H9BrClFO — CID 28946986

IUPAC2-bromo-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene
SMILESFc1ccc(Oc2ccc(CCl)cc2)c(Br)c1
InChIInChI=1S/C13H9BrClFO/c14-12-7-10(16)3-6-13(12)17-11-4-1-9(8-15)2-5-11/h1-7H,8H2
InChIKeyXLBGMJSDXCGVEZ-UHFFFAOYSA-N
MW315.57 g/mol
LogP5.12
Rot. Bonds3

About 2-bromo-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene

2-bromo-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene (PubChem CID 28946986) has the molecular formula C13H9BrClFO and a molecular weight of 315.57 g/mol. Its IUPAC name is 2-bromo-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene
PubChem CID28946986
Molecular FormulaC13H9BrClFO
Molecular Weight315.57 g/mol
Exact Mass313.95
IUPAC Name2-bromo-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene
SMILESFc1ccc(Oc2ccc(CCl)cc2)c(Br)c1
InChIInChI=1S/C13H9BrClFO/c14-12-7-10(16)3-6-13(12)17-11-4-1-9(8-15)2-5-11/h1-7H,8H2
InChIKeyXLBGMJSDXCGVEZ-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 2-bromo-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene?
The IUPAC name of 2-bromo-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene (CID 28946986) is 2-bromo-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene is Fc1ccc(Oc2ccc(CCl)cc2)c(Br)c1.
What is the InChIKey of 2-bromo-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene?
The InChIKey is XLBGMJSDXCGVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClFO/c14-12-7-10(16)3-6-13(12)17-11-4-1-9(8-15)2-5-11/h1-7H,8H2.
What are the key properties of 2-bromo-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene?
2-bromo-1-[4-(chloromethyl)phenoxy]-4-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 2-bromo-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene is sourced from PubChem (CID 28946986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).