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

C15H12BrClF2O2 — CID 107958879

IUPAC1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene
SMILESCOc1cc(F)c(C(Cl)c2ccc(F)c(Br)c2)cc1OC
InChIInChI=1S/C15H12BrClF2O2/c1-20-13-6-9(12(19)7-14(13)21-2)15(17)8-3-4-11(18)10(16)5-8/h3-7,15H,1-2H3
InChIKeyNXJUGWKYJUQOJG-UHFFFAOYSA-N
MW377.61 g/mol
LogP5.07
Rot. Bonds4

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

1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene (PubChem CID 107958879) has the molecular formula C15H12BrClF2O2 and a molecular weight of 377.61 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene
PubChem CID107958879
Molecular FormulaC15H12BrClF2O2
Molecular Weight377.61 g/mol
Exact Mass375.97
IUPAC Name1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene
SMILESCOc1cc(F)c(C(Cl)c2ccc(F)c(Br)c2)cc1OC
InChIInChI=1S/C15H12BrClF2O2/c1-20-13-6-9(12(19)7-14(13)21-2)15(17)8-3-4-11(18)10(16)5-8/h3-7,15H,1-2H3
InChIKeyNXJUGWKYJUQOJG-UHFFFAOYSA-N
XLogP5.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.61
LogP ≤ 55.07
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-3-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447592
1-bromo-4-[(3-bromo-4-fluorophenyl)-chloromethyl]-2,5-dimethoxybenzene
CID 107959191
1-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 107958956
1-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-fluoro-4,5-dimethoxybenzene
CID 62865699
1-bromo-2-[chloro-(3-chloro-4-fluorophenyl)methyl]-4,5-dimethoxybenzene
CID 82876669
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-3-chloro-2,4-dimethoxybenzene
CID 107959175
1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-chloro-2,5-difluorobenzene
CID 82771654
1-[bromo-(3-bromo-4-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 107958779
1-bromo-2-[(3-bromo-4-chlorophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 107991491
1-[chloro-(3,4-difluorophenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 61085061
(3-bromo-4-fluorophenyl)-(4,5-dimethoxy-2-methylphenyl)methanol
CID 107955586
4-bromo-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-fluorobenzene
CID 63434154

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene (CID 107958879) is 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene is COc1cc(F)c(C(Cl)c2ccc(F)c(Br)c2)cc1OC.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene?
The InChIKey is NXJUGWKYJUQOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2O2/c1-20-13-6-9(12(19)7-14(13)21-2)15(17)8-3-4-11(18)10(16)5-8/h3-7,15H,1-2H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene?
1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene has a molecular weight of 377.61 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene is sourced from PubChem (CID 107958879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).