4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene

C14H10Br2ClFO — CID 63427826

IUPAC4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene
SMILESCOc1ccc(Br)cc1C(Cl)c1ccc(Br)cc1F
InChIInChI=1S/C14H10Br2ClFO/c1-19-13-5-3-8(15)6-11(13)14(17)10-4-2-9(16)7-12(10)18/h2-7,14H,1H3
InChIKeyBTYOTBZTLNSXET-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.69
Rot. Bonds3

About 4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene

4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene (PubChem CID 63427826) has the molecular formula C14H10Br2ClFO and a molecular weight of 408.49 g/mol. Its IUPAC name is 4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene
PubChem CID63427826
Molecular FormulaC14H10Br2ClFO
Molecular Weight408.49 g/mol
Exact Mass405.88
IUPAC Name4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene
SMILESCOc1ccc(Br)cc1C(Cl)c1ccc(Br)cc1F
InChIInChI=1S/C14H10Br2ClFO/c1-19-13-5-3-8(15)6-11(13)14(17)10-4-2-9(16)7-12(10)18/h2-7,14H,1H3
InChIKeyBTYOTBZTLNSXET-UHFFFAOYSA-N
XLogP5.69
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 ≤ 55.69
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

4-bromo-2-[chloro-(2-fluorophenyl)methyl]-1-methoxybenzene
CID 55198482
4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434442
1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-4-fluorobenzene
CID 63427282
1,4-dibromo-2-[(5-bromo-2-methoxyphenyl)-chloromethyl]benzene
CID 114374882
1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2,4-dichlorobenzene
CID 63427314
4-bromo-2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-1-methoxybenzene
CID 63427533
1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene
CID 63434698
2-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-3-methylbenzene
CID 107983422
1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene
CID 104546404
1-bromo-4-[(4-bromo-2-methoxyphenyl)-chloromethyl]-2-chloro-5-fluorobenzene
CID 105399649
N-[(4-bromo-2-fluorophenyl)-(5-bromo-2-methoxyphenyl)methyl]ethanamine
CID 43487855
4-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427655

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene?
The IUPAC name of 4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene (CID 63427826) is 4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene is COc1ccc(Br)cc1C(Cl)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene?
The InChIKey is BTYOTBZTLNSXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2ClFO/c1-19-13-5-3-8(15)6-11(13)14(17)10-4-2-9(16)7-12(10)18/h2-7,14H,1H3.
What are the key properties of 4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene?
4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene has a molecular weight of 408.49 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene is sourced from PubChem (CID 63427826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).