1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene

C15H13Br2FO2 — CID 63439209

IUPAC1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene
SMILESCOc1ccc(C(Br)c2cc(F)cc(Br)c2)cc1OC
InChIInChI=1S/C15H13Br2FO2/c1-19-13-4-3-9(7-14(13)20-2)15(17)10-5-11(16)8-12(18)6-10/h3-8,15H,1-2H3
InChIKeySVTIBPZTSSRVAB-UHFFFAOYSA-N
MW404.07 g/mol
LogP5.09
Rot. Bonds4

About 1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene

1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene (PubChem CID 63439209) has the molecular formula C15H13Br2FO2 and a molecular weight of 404.07 g/mol. Its IUPAC name is 1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene
PubChem CID63439209
Molecular FormulaC15H13Br2FO2
Molecular Weight404.07 g/mol
Exact Mass401.93
IUPAC Name1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene
SMILESCOc1ccc(C(Br)c2cc(F)cc(Br)c2)cc1OC
InChIInChI=1S/C15H13Br2FO2/c1-19-13-4-3-9(7-14(13)20-2)15(17)10-5-11(16)8-12(18)6-10/h3-8,15H,1-2H3
InChIKeySVTIBPZTSSRVAB-UHFFFAOYSA-N
XLogP5.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.07
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibromo-5-[bromo-(3,4-dimethoxyphenyl)methyl]benzene
CID 107980871
1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3,5-difluorobenzene
CID 63442839
1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443346
1-bromo-3-[bromo-(3-bromo-4-ethoxyphenyl)methyl]-5-fluorobenzene
CID 104661793
1-bromo-3-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-5-chlorobenzene
CID 107958819
1-(3-bromo-5-fluorophenyl)-1-(4-methoxy-3-methylphenyl)-N-methylmethanamine
CID 43487402
1-bromo-3-[bromo-(3,4-diethylphenyl)methyl]-5-fluorobenzene
CID 115482935
1-bromo-3-[bromo-(3-bromo-4-methoxyphenyl)methyl]-5-chlorobenzene
CID 107957792
5-[bromo-(3-bromo-4-methoxyphenyl)methyl]-1,2,3-trifluorobenzene
CID 63435205
1-bromo-4-[bromo-(4-methoxy-3-methylphenyl)methyl]-2-fluorobenzene
CID 63442700
1-bromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-5-fluorobenzene
CID 63442914
1-(3-bromo-5-fluorophenyl)-2-(5-bromo-2-methoxyphenyl)-N-methylethanamine
CID 66426032

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene?
The IUPAC name of 1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene (CID 63439209) is 1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene.
What is the SMILES notation for 1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene?
The canonical SMILES for 1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene is COc1ccc(C(Br)c2cc(F)cc(Br)c2)cc1OC.
What is the InChIKey of 1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene?
The InChIKey is SVTIBPZTSSRVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2FO2/c1-19-13-4-3-9(7-14(13)20-2)15(17)10-5-11(16)8-12(18)6-10/h3-8,15H,1-2H3.
What are the key properties of 1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene?
1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene has a molecular weight of 404.07 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[bromo-(3,4-dimethoxyphenyl)methyl]-5-fluorobenzene is sourced from PubChem (CID 63439209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).