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

C15H12Br3FO2 — CID 105057382

IUPAC1-bromo-4-[bromo-(2-bromo-3-fluorophenyl)methyl]-2,5-dimethoxybenzene
SMILESCOc1cc(C(Br)c2cccc(F)c2Br)c(OC)cc1Br
InChIInChI=1S/C15H12Br3FO2/c1-20-12-7-10(16)13(21-2)6-9(12)14(17)8-4-3-5-11(19)15(8)18/h3-7,14H,1-2H3
InChIKeyRTPQVTVZLSLQMP-UHFFFAOYSA-N
MW482.97 g/mol
LogP5.85
Rot. Bonds4

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

1-bromo-4-[bromo-(2-bromo-3-fluorophenyl)methyl]-2,5-dimethoxybenzene (PubChem CID 105057382) has the molecular formula C15H12Br3FO2 and a molecular weight of 482.97 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(2-bromo-3-fluorophenyl)methyl]-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(2-bromo-3-fluorophenyl)methyl]-2,5-dimethoxybenzene
PubChem CID105057382
Molecular FormulaC15H12Br3FO2
Molecular Weight482.97 g/mol
Exact Mass479.84
IUPAC Name1-bromo-4-[bromo-(2-bromo-3-fluorophenyl)methyl]-2,5-dimethoxybenzene
SMILESCOc1cc(C(Br)c2cccc(F)c2Br)c(OC)cc1Br
InChIInChI=1S/C15H12Br3FO2/c1-20-12-7-10(16)13(21-2)6-9(12)14(17)8-4-3-5-11(19)15(8)18/h3-7,14H,1-2H3
InChIKeyRTPQVTVZLSLQMP-UHFFFAOYSA-N
XLogP5.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 55.85
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-4-[bromo-(2-fluorophenyl)methyl]-2,5-dimethoxybenzene
CID 105057401
2-bromo-1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3-fluorobenzene
CID 113425588
1-bromo-4-[bromo-(2-bromophenyl)methyl]-2,5-dimethoxybenzene
CID 105057367
1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene
CID 105057418
1-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-2,5-dimethoxybenzene
CID 105057458
(4-bromo-2,5-dimethoxyphenyl)-(2,3-difluorophenyl)methanamine
CID 105056511
1-bromo-5-[bromo-(2,6-difluorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396481
1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene
CID 81461531
1-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-2,5-dimethoxybenzene
CID 107992249
1-bromo-5-[bromo-(2,3-dichlorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396411
1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene
CID 105057398
1-bromo-4-[bromo-(4-methoxyphenyl)methyl]-2,5-dimethoxybenzene
CID 105057422

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(2-bromo-3-fluorophenyl)methyl]-2,5-dimethoxybenzene?
The IUPAC name of 1-bromo-4-[bromo-(2-bromo-3-fluorophenyl)methyl]-2,5-dimethoxybenzene (CID 105057382) is 1-bromo-4-[bromo-(2-bromo-3-fluorophenyl)methyl]-2,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-4-[bromo-(2-bromo-3-fluorophenyl)methyl]-2,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-4-[bromo-(2-bromo-3-fluorophenyl)methyl]-2,5-dimethoxybenzene is COc1cc(C(Br)c2cccc(F)c2Br)c(OC)cc1Br.
What is the InChIKey of 1-bromo-4-[bromo-(2-bromo-3-fluorophenyl)methyl]-2,5-dimethoxybenzene?
The InChIKey is RTPQVTVZLSLQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br3FO2/c1-20-12-7-10(16)13(21-2)6-9(12)14(17)8-4-3-5-11(19)15(8)18/h3-7,14H,1-2H3.
What are the key properties of 1-bromo-4-[bromo-(2-bromo-3-fluorophenyl)methyl]-2,5-dimethoxybenzene?
1-bromo-4-[bromo-(2-bromo-3-fluorophenyl)methyl]-2,5-dimethoxybenzene has a molecular weight of 482.97 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[bromo-(2-bromo-3-fluorophenyl)methyl]-2,5-dimethoxybenzene is sourced from PubChem (CID 105057382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).