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

C15H12Br2ClFO — CID 63434442

IUPAC4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
SMILESCCOc1ccc(Br)cc1C(Cl)c1ccc(Br)cc1F
InChIInChI=1S/C15H12Br2ClFO/c1-2-20-14-6-4-9(16)7-12(14)15(18)11-5-3-10(17)8-13(11)19/h3-8,15H,2H2,1H3
InChIKeyFXNXUURKQVKNQN-UHFFFAOYSA-N
MW422.52 g/mol
LogP6.08
Rot. Bonds4

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

4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene (PubChem CID 63434442) has the molecular formula C15H12Br2ClFO and a molecular weight of 422.52 g/mol. Its IUPAC name is 4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
PubChem CID63434442
Molecular FormulaC15H12Br2ClFO
Molecular Weight422.52 g/mol
Exact Mass419.89
IUPAC Name4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
SMILESCCOc1ccc(Br)cc1C(Cl)c1ccc(Br)cc1F
InChIInChI=1S/C15H12Br2ClFO/c1-2-20-14-6-4-9(16)7-12(14)15(18)11-5-3-10(17)8-13(11)19/h3-8,15H,2H2,1H3
InChIKeyFXNXUURKQVKNQN-UHFFFAOYSA-N
XLogP6.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 56.08
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-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene
CID 63434698
4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63427826
1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene
CID 81461836
1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434564
4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene
CID 81289227
(5-bromo-2-ethoxyphenyl)-(4-chloro-2-fluorophenyl)methanamine
CID 43311401
4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene
CID 63434314
3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene
CID 79808236
(5-bromo-2-ethoxyphenyl)-(2,4-difluorophenyl)methanol
CID 61083035
1-(5-bromo-2-ethoxyphenyl)-1-(4-chloro-2-fluorophenyl)-N-methylmethanamine
CID 43487331
2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]furan
CID 63434186
4-bromo-2-[chloro-(2-fluorophenyl)methyl]-1-methoxybenzene
CID 55198482

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene?
The IUPAC name of 4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene (CID 63434442) is 4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene is CCOc1ccc(Br)cc1C(Cl)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene?
The InChIKey is FXNXUURKQVKNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2ClFO/c1-2-20-14-6-4-9(16)7-12(14)15(18)11-5-3-10(17)8-13(11)19/h3-8,15H,2H2,1H3.
What are the key properties of 4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene?
4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene has a molecular weight of 422.52 g/mol, XLogP of 6.08, 4 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-ethoxyphenyl)-chloromethyl]-2-fluorobenzene is sourced from PubChem (CID 63434442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).