2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene

C15H13Br2FO2 — CID 115956804

IUPAC2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene
SMILESCOc1ccc(Br)cc1COc1c(F)cccc1CBr
InChIInChI=1S/C15H13Br2FO2/c1-19-14-6-5-12(17)7-11(14)9-20-15-10(8-16)3-2-4-13(15)18/h2-7H,8-9H2,1H3
InChIKeyWZVPVQCEXXITQC-UHFFFAOYSA-N
MW404.07 g/mol
LogP5.07
Rot. Bonds5

About 2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene

2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene (PubChem CID 115956804) has the molecular formula C15H13Br2FO2 and a molecular weight of 404.07 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene
PubChem CID115956804
Molecular FormulaC15H13Br2FO2
Molecular Weight404.07 g/mol
Exact Mass401.93
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene
SMILESCOc1ccc(Br)cc1COc1c(F)cccc1CBr
InChIInChI=1S/C15H13Br2FO2/c1-19-14-6-5-12(17)7-11(14)9-20-15-10(8-16)3-2-4-13(15)18/h2-7H,8-9H2,1H3
InChIKeyWZVPVQCEXXITQC-UHFFFAOYSA-N
XLogP5.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.07
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-bromo-2-methoxyphenyl)methoxy]-1,2,4,5-tetrafluorobenzene
CID 103289758
1-bromo-3-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methoxy]benzene
CID 63536729
1-(bromomethyl)-2-[(2,3-difluorophenyl)methoxy]-3-methoxybenzene
CID 43659017
1-(bromomethyl)-3-fluoro-2-[(5-fluoro-2-methylphenyl)methoxy]benzene
CID 105372213
2-bromo-4-[(5-bromo-2-methoxyphenyl)methoxy]-1-fluorobenzene
CID 83233054
2-[(5-bromo-2-methoxyphenyl)methoxy]-1,4-difluorobenzene
CID 63458235
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-4-methylbenzene
CID 63535753
1-[2-[(5-bromo-2-fluorophenyl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 115952475
4-bromo-1-methoxy-2-[(3-methoxyphenoxy)methyl]benzene
CID 60666586
[3-[(2,6-difluorophenoxy)methyl]-4-methoxyphenyl]methanol
CID 81269477
1-[(5-bromo-2-methoxyphenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
CID 114321006
1-(bromomethyl)-2-[(2-fluoro-4-methoxyphenyl)methoxy]-3-methoxybenzene
CID 102877184

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene (CID 115956804) is 2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene is COc1ccc(Br)cc1COc1c(F)cccc1CBr.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene?
The InChIKey is WZVPVQCEXXITQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2FO2/c1-19-14-6-5-12(17)7-11(14)9-20-15-10(8-16)3-2-4-13(15)18/h2-7H,8-9H2,1H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene?
2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene has a molecular weight of 404.07 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methoxy]-1-(bromomethyl)-3-fluorobenzene is sourced from PubChem (CID 115956804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).