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

C14H9BrCl3FO — CID 107959110

IUPAC1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene
SMILESCOc1cc(Cl)c(C(Cl)c2cccc(Br)c2F)cc1Cl
InChIInChI=1S/C14H9BrCl3FO/c1-20-12-6-10(16)8(5-11(12)17)13(18)7-3-2-4-9(15)14(7)19/h2-6,13H,1H3
InChIKeyUQGODIOUAOEMAW-UHFFFAOYSA-N
MW398.49 g/mol
LogP6.23
Rot. Bonds3

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

1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene (PubChem CID 107959110) has the molecular formula C14H9BrCl3FO and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene.

Molecular Properties

Compound Name1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene
PubChem CID107959110
Molecular FormulaC14H9BrCl3FO
Molecular Weight398.49 g/mol
Exact Mass395.89
IUPAC Name1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene
SMILESCOc1cc(Cl)c(C(Cl)c2cccc(Br)c2F)cc1Cl
InChIInChI=1S/C14H9BrCl3FO/c1-20-12-6-10(16)8(5-11(12)17)13(18)7-3-2-4-9(15)14(7)19/h2-6,13H,1H3
InChIKeyUQGODIOUAOEMAW-UHFFFAOYSA-N
XLogP6.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 81481475
1-[(3-bromo-2-fluorophenyl)-chloromethyl]-4-chloro-2,5-dimethylbenzene
CID 114020868
1-[(2-bromo-4-fluorophenyl)-chloromethyl]-2-chloro-4,5-dimethoxybenzene
CID 63433300
2-bromo-3-[chloro-(2,5-dichloro-4-methoxyphenyl)methyl]furan
CID 106855701
1-bromo-2-[chloro-(2-fluoro-3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 81481122
1-bromo-3-[chloro-(4-methoxyphenyl)methyl]-2-fluorobenzene
CID 114020358
1-bromo-3-[chloro-(2,4-difluorophenyl)methyl]-2-fluorobenzene
CID 107955921
(3-bromo-2-fluorophenyl)-(2-methoxyphenyl)methanamine
CID 106645247
1-chloro-2-[chloro-(5-chloro-2-fluorophenyl)methyl]-4,5-dimethoxybenzene
CID 63433124
1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399649
1-bromo-2-[chloro-(2-methoxyphenyl)methyl]-4,5-dimethoxybenzene
CID 61084783
1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,3,4,5,6-pentamethylbenzene
CID 107955880

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene?
The IUPAC name of 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene (CID 107959110) is 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene.
What is the SMILES notation for 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene?
The canonical SMILES for 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene is COc1cc(Cl)c(C(Cl)c2cccc(Br)c2F)cc1Cl.
What is the InChIKey of 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene?
The InChIKey is UQGODIOUAOEMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl3FO/c1-20-12-6-10(16)8(5-11(12)17)13(18)7-3-2-4-9(15)14(7)19/h2-6,13H,1H3.
What are the key properties of 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene?
1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene has a molecular weight of 398.49 g/mol, XLogP of 6.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-fluorophenyl)-chloromethyl]-2,5-dichloro-4-methoxybenzene is sourced from PubChem (CID 107959110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).