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

C15H12Br2ClFO2 — CID 107992249

IUPAC1-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-2,5-dimethoxybenzene
SMILESCOc1cc(C(Br)c2ccc(Cl)c(F)c2)c(OC)cc1Br
InChIInChI=1S/C15H12Br2ClFO2/c1-20-13-7-10(16)14(21-2)6-9(13)15(17)8-3-4-11(18)12(19)5-8/h3-7,15H,1-2H3
InChIKeyCDKRQLPINDRRDB-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.74
Rot. Bonds4

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

1-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-2,5-dimethoxybenzene (PubChem CID 107992249) has the molecular formula C15H12Br2ClFO2 and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-2,5-dimethoxybenzene
PubChem CID107992249
Molecular FormulaC15H12Br2ClFO2
Molecular Weight438.52 g/mol
Exact Mass435.89
IUPAC Name1-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-2,5-dimethoxybenzene
SMILESCOc1cc(C(Br)c2ccc(Cl)c(F)c2)c(OC)cc1Br
InChIInChI=1S/C15H12Br2ClFO2/c1-20-13-7-10(16)14(21-2)6-9(13)15(17)8-3-4-11(18)12(19)5-8/h3-7,15H,1-2H3
InChIKeyCDKRQLPINDRRDB-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-4-[bromo-(3-bromo-4-chlorophenyl)methyl]-2,5-dimethoxybenzene
CID 107992248
1-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-2,5-dimethoxybenzene
CID 105057458
1-bromo-4-[bromo-(4-bromophenyl)methyl]-2,5-dimethoxybenzene
CID 105057398
1-bromo-4-[bromo-(4-methoxyphenyl)methyl]-2,5-dimethoxybenzene
CID 105057422
1-bromo-4-[bromo-(3,5-dichlorophenyl)methyl]-2,5-dimethoxybenzene
CID 105057429
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 107958779
(4-bromo-2,5-dimethoxyphenyl)-(3-chloro-4-fluorophenyl)methanol
CID 105057040
1-bromo-4-[bromo-(2-fluorophenyl)methyl]-2,5-dimethoxybenzene
CID 105057401
1-[bromo-(3-bromo-4-chlorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 107991738
1-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65433000
1-bromo-4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-fluorobenzene
CID 63439016
1-[bromo-(3-bromo-4-methoxyphenyl)methyl]-2,4-dichlorobenzene
CID 63435476

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-2,5-dimethoxybenzene?
The IUPAC name of 1-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-2,5-dimethoxybenzene (CID 107992249) is 1-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-2,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-2,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-2,5-dimethoxybenzene is COc1cc(C(Br)c2ccc(Cl)c(F)c2)c(OC)cc1Br.
What is the InChIKey of 1-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-2,5-dimethoxybenzene?
The InChIKey is CDKRQLPINDRRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2ClFO2/c1-20-13-7-10(16)14(21-2)6-9(13)15(17)8-3-4-11(18)12(19)5-8/h3-7,15H,1-2H3.
What are the key properties of 1-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-2,5-dimethoxybenzene?
1-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-2,5-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-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-2,5-dimethoxybenzene is sourced from PubChem (CID 107992249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).