1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene

C14H10Br2ClFO — CID 81461531

IUPAC1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene
SMILESCOc1ccc(Br)cc1C(Br)c1cccc(F)c1Cl
InChIInChI=1S/C14H10Br2ClFO/c1-19-12-6-5-8(15)7-10(12)13(16)9-3-2-4-11(18)14(9)17/h2-7,13H,1H3
InChIKeyGUOMCACUTRPBOZ-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.73
Rot. Bonds3

About 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene

1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene (PubChem CID 81461531) has the molecular formula C14H10Br2ClFO and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene.

Molecular Properties

Compound Name1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene
PubChem CID81461531
Molecular FormulaC14H10Br2ClFO
Molecular Weight408.49 g/mol
Exact Mass405.88
IUPAC Name1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene
SMILESCOc1ccc(Br)cc1C(Br)c1cccc(F)c1Cl
InChIInChI=1S/C14H10Br2ClFO/c1-19-12-6-5-8(15)7-10(12)13(16)9-3-2-4-11(18)14(9)17/h2-7,13H,1H3
InChIKeyGUOMCACUTRPBOZ-UHFFFAOYSA-N
XLogP5.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.73
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

2-bromo-1-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3-fluorobenzene
CID 113425588
1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-4-chloro-2-methoxybenzene
CID 63435485
1-bromo-5-[bromo-(2,3-dichlorophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396411
4-bromo-2-[chloro-(2-fluorophenyl)methyl]-1-methoxybenzene
CID 55198482
1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene
CID 81461836
1-bromo-2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-4-fluorobenzene
CID 63435979
1-bromo-4-[bromo-(3-bromo-2-chlorophenyl)methyl]-2,5-dimethoxybenzene
CID 105057418
4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63427826
2-[bromo-(2-fluorophenyl)methyl]-1-methoxy-4-methylbenzene
CID 63443769
1-bromo-4-[bromo-(2-bromo-3-fluorophenyl)methyl]-2,5-dimethoxybenzene
CID 105057382
1-[bromo-(2-fluorophenyl)methyl]-2-chloro-4,5-dimethoxybenzene
CID 63444828
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]-1,4-difluorobenzene
CID 63438875

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene?
The IUPAC name of 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene (CID 81461531) is 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene.
What is the SMILES notation for 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene?
The canonical SMILES for 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene is COc1ccc(Br)cc1C(Br)c1cccc(F)c1Cl.
What is the InChIKey of 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene?
The InChIKey is GUOMCACUTRPBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClFO/c1-19-12-6-5-8(15)7-10(12)13(16)9-3-2-4-11(18)14(9)17/h2-7,13H,1H3.
What are the key properties of 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene?
1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene has a molecular weight of 408.49 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene is sourced from PubChem (CID 81461531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).