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

C15H12BrCl2FO2 — CID 63433300

IUPAC1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene
SMILESCOc1cc(Cl)c(C(Cl)c2ccc(F)cc2Br)cc1OC
InChIInChI=1S/C15H12BrCl2FO2/c1-20-13-6-10(12(17)7-14(13)21-2)15(18)9-4-3-8(19)5-11(9)16/h3-7,15H,1-2H3
InChIKeyALLVUHVUQDRSAM-UHFFFAOYSA-N
MW394.07 g/mol
LogP5.59
Rot. Bonds4

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

1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene (PubChem CID 63433300) has the molecular formula C15H12BrCl2FO2 and a molecular weight of 394.07 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene
PubChem CID63433300
Molecular FormulaC15H12BrCl2FO2
Molecular Weight394.07 g/mol
Exact Mass391.94
IUPAC Name1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene
SMILESCOc1cc(Cl)c(C(Cl)c2ccc(F)cc2Br)cc1OC
InChIInChI=1S/C15H12BrCl2FO2/c1-20-13-6-10(12(17)7-14(13)21-2)15(18)9-4-3-8(19)5-11(9)16/h3-7,15H,1-2H3
InChIKeyALLVUHVUQDRSAM-UHFFFAOYSA-N
XLogP5.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.07
LogP ≤ 55.59
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-fluorophenyl)-(2-chloro-4,5-dimethoxyphenyl)methanol
CID 61082589
2-bromo-1-[chloro-(3,4-dimethoxyphenyl)methyl]-4-fluorobenzene
CID 61082924
(2-bromo-4,5-dimethoxyphenyl)-(2-chloro-4-fluorophenyl)methanamine
CID 43118226
1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4-fluoro-5-methylbenzene
CID 81051365
1-bromo-2-[(5-bromo-2-chlorophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 63432256
1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-4-fluorobenzene
CID 63427282
1-chloro-2-[chloro-(5-chloro-2-fluorophenyl)methyl]-4,5-dimethoxybenzene
CID 63433124
1-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 107991493
(2-bromo-4,5-dimethoxyphenyl)-(2-bromo-4-fluorophenyl)methanamine
CID 43118265
1-[(2-bromo-5-fluorophenyl)-chloromethyl]-4,5-dimethoxy-2-methylbenzene
CID 63435216
1-[(4-bromophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene
CID 63432950
1-[chloro-(2,4-difluorophenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 62866237

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene (CID 63433300) is 1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene is COc1cc(Cl)c(C(Cl)c2ccc(F)cc2Br)cc1OC.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene?
The InChIKey is ALLVUHVUQDRSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2FO2/c1-20-13-6-10(12(17)7-14(13)21-2)15(18)9-4-3-8(19)5-11(9)16/h3-7,15H,1-2H3.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene?
1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene has a molecular weight of 394.07 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene is sourced from PubChem (CID 63433300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).