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

C15H12Br2ClFO2 — CID 63432255

IUPAC1-bromo-2-[(3-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxybenzene
SMILESCOc1cc(Br)c(C(Cl)c2cc(F)cc(Br)c2)cc1OC
InChIInChI=1S/C15H12Br2ClFO2/c1-20-13-6-11(12(17)7-14(13)21-2)15(18)8-3-9(16)5-10(19)4-8/h3-7,15H,1-2H3
InChIKeyBLKRLXHKDNKOBY-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.70
Rot. Bonds4

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

1-bromo-2-[(3-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxybenzene (PubChem CID 63432255) has the molecular formula C15H12Br2ClFO2 and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-bromo-2-[(3-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxybenzene.

Molecular Properties

Compound Name1-bromo-2-[(3-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxybenzene
PubChem CID63432255
Molecular FormulaC15H12Br2ClFO2
Molecular Weight438.52 g/mol
Exact Mass435.89
IUPAC Name1-bromo-2-[(3-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxybenzene
SMILESCOc1cc(Br)c(C(Cl)c2cc(F)cc(Br)c2)cc1OC
InChIInChI=1S/C15H12Br2ClFO2/c1-20-13-6-11(12(17)7-14(13)21-2)15(18)8-3-9(16)5-10(19)4-8/h3-7,15H,1-2H3
InChIKeyBLKRLXHKDNKOBY-UHFFFAOYSA-N
XLogP5.70
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 ≤ 55.70
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

(2-bromo-4,5-dimethoxyphenyl)-(3-bromo-5-fluorophenyl)methanol
CID 61088517
1-bromo-2-[(4-bromophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 63432397
1-bromo-2-[(3-bromophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 63432172
1-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-4,5-dimethoxybenzene
CID 82876669
(3-bromo-5-fluorophenyl)-(2-chloro-4,5-dimethoxyphenyl)methanol
CID 61081002
1-[bromo-(3-bromo-5-fluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443346
1-bromo-2-[(3-bromo-4-chlorophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 107991491
1-[(4-bromo-3-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447592
1-bromo-3-chloro-5-[chloro-(5-fluoro-2-methoxyphenyl)methyl]benzene
CID 114020376
1,4-dibromo-2-[chloro-(3,5-difluorophenyl)methyl]-5-methylbenzene
CID 81473564
1-bromo-2-[chloro-(2-methoxyphenyl)methyl]-4,5-dimethoxybenzene
CID 61084783
1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene
CID 63435216

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(3-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxybenzene?
The IUPAC name of 1-bromo-2-[(3-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxybenzene (CID 63432255) is 1-bromo-2-[(3-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxybenzene.
What is the SMILES notation for 1-bromo-2-[(3-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxybenzene?
The canonical SMILES for 1-bromo-2-[(3-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxybenzene is COc1cc(Br)c(C(Cl)c2cc(F)cc(Br)c2)cc1OC.
What is the InChIKey of 1-bromo-2-[(3-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxybenzene?
The InChIKey is BLKRLXHKDNKOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2ClFO2/c1-20-13-6-11(12(17)7-14(13)21-2)15(18)8-3-9(16)5-10(19)4-8/h3-7,15H,1-2H3.
What are the key properties of 1-bromo-2-[(3-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxybenzene?
1-bromo-2-[(3-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxybenzene has a molecular weight of 438.52 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(3-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxybenzene is sourced from PubChem (CID 63432255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).