1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene

C15H12Br2ClFO2 — CID 107958779

IUPAC1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
SMILESCOc1cc(Cl)c(C(Br)c2ccc(F)c(Br)c2)cc1OC
InChIInChI=1S/C15H12Br2ClFO2/c1-20-13-6-9(11(18)7-14(13)21-2)15(17)8-3-4-12(19)10(16)5-8/h3-7,15H,1-2H3
InChIKeyVELLTVFPPHWCMY-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.74
Rot. Bonds4

About 1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene

1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene (PubChem CID 107958779) has the molecular formula C15H12Br2ClFO2 and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene.

Molecular Properties

Compound Name1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
PubChem CID107958779
Molecular FormulaC15H12Br2ClFO2
Molecular Weight438.52 g/mol
Exact Mass435.89
IUPAC Name1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
SMILESCOc1cc(Cl)c(C(Br)c2ccc(F)c(Br)c2)cc1OC
InChIInChI=1S/C15H12Br2ClFO2/c1-20-13-6-9(11(18)7-14(13)21-2)15(17)8-3-4-12(19)10(16)5-8/h3-7,15H,1-2H3
InChIKeyVELLTVFPPHWCMY-UHFFFAOYSA-N
XLogP5.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.74
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-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 107991738
1-[bromo-(4-bromo-3-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 81294064
1-[bromo-(3,4-dimethoxyphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477519
1-[bromo-(3-bromo-4-methoxyphenyl)methyl]-2,4-dichlorobenzene
CID 63435476
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene
CID 107958879
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4-methylbenzene
CID 106863207
1-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-2,5-dimethoxybenzene
CID 107992249
1-[bromo-(2-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 63444828
1-[bromo-(3-chloro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447907
1-bromo-4-[bromo-(3-bromo-4-chlorophenyl)methyl]-2,5-dimethoxybenzene
CID 107992248
2-bromo-1-[bromo-(3-bromo-4-methoxyphenyl)methyl]-4-chlorobenzene
CID 114024894
4-[bromo-(4-chlorophenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81285176

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene?
The IUPAC name of 1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene (CID 107958779) is 1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene.
What is the SMILES notation for 1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene?
The canonical SMILES for 1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene is COc1cc(Cl)c(C(Br)c2ccc(F)c(Br)c2)cc1OC.
What is the InChIKey of 1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene?
The InChIKey is VELLTVFPPHWCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2ClFO2/c1-20-13-6-9(11(18)7-14(13)21-2)15(17)8-3-4-12(19)10(16)5-8/h3-7,15H,1-2H3.
What are the key properties of 1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene?
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene has a molecular weight of 438.52 g/mol, XLogP of 5.74, 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-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene is sourced from PubChem (CID 107958779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).