4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene

C16H15Br2FO2 — CID 63544125

IUPAC4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene
SMILESCOc1ccc(CC(Br)c2cc(Br)ccc2F)cc1OC
InChIInChI=1S/C16H15Br2FO2/c1-20-15-6-3-10(8-16(15)21-2)7-13(18)12-9-11(17)4-5-14(12)19/h3-6,8-9,13H,7H2,1-2H3
InChIKeyCDZXPJMELZVGSN-UHFFFAOYSA-N
MW418.10 g/mol
LogP5.28
Rot. Bonds5

About 4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene

4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene (PubChem CID 63544125) has the molecular formula C16H15Br2FO2 and a molecular weight of 418.10 g/mol. Its IUPAC name is 4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene
PubChem CID63544125
Molecular FormulaC16H15Br2FO2
Molecular Weight418.10 g/mol
Exact Mass415.94
IUPAC Name4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene
SMILESCOc1ccc(CC(Br)c2cc(Br)ccc2F)cc1OC
InChIInChI=1S/C16H15Br2FO2/c1-20-15-6-3-10(8-16(15)21-2)7-13(18)12-9-11(17)4-5-14(12)19/h3-6,8-9,13H,7H2,1-2H3
InChIKeyCDZXPJMELZVGSN-UHFFFAOYSA-N
XLogP5.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.10
LogP ≤ 55.28
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-(4-bromo-2-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine
CID 61078831
2-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1,4-difluorobenzene
CID 61084129
1-[1-bromo-2-(4-bromophenyl)ethyl]-2,4-difluoro-5-methylbenzene
CID 79730434
4-bromo-2-[1-chloro-2-(4-chlorophenyl)ethyl]-1-methoxybenzene
CID 63427444
3-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-2-methylfuran
CID 63017419
3-(3,4-dimethoxyphenyl)-2-(2-fluorophenyl)propanenitrile
CID 82140609
1-(4-bromo-2-fluorophenyl)-2-(3-bromo-4-methoxyphenyl)ethanol
CID 63893179
1-(2,5-dibromophenyl)-2-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 115830032
2-[1-bromo-2-(3-bromophenyl)ethyl]-4-chloro-1-fluorobenzene
CID 63531253
4-bromo-1-[1-bromo-2-(4-methoxyphenyl)ethyl]-2-methoxybenzene
CID 115370103
1-[1-bromo-2-(4-bromophenyl)ethyl]-2,4,5-trifluorobenzene
CID 103304095
4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene
CID 166440390

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene?
The IUPAC name of 4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene (CID 63544125) is 4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene is COc1ccc(CC(Br)c2cc(Br)ccc2F)cc1OC.
What is the InChIKey of 4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene?
The InChIKey is CDZXPJMELZVGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2FO2/c1-20-15-6-3-10(8-16(15)21-2)7-13(18)12-9-11(17)4-5-14(12)19/h3-6,8-9,13H,7H2,1-2H3.
What are the key properties of 4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene?
4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene has a molecular weight of 418.10 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene is sourced from PubChem (CID 63544125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).