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

C15H12Br2ClFO — CID 63434564

IUPAC1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
SMILESCCOc1ccc(Br)cc1C(Cl)c1ccc(Br)c(F)c1
InChIInChI=1S/C15H12Br2ClFO/c1-2-20-14-6-4-10(16)8-11(14)15(18)9-3-5-12(17)13(19)7-9/h3-8,15H,2H2,1H3
InChIKeySGHZTDDOSKRJTC-UHFFFAOYSA-N
MW422.52 g/mol
LogP6.08
Rot. Bonds4

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

1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene (PubChem CID 63434564) has the molecular formula C15H12Br2ClFO and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
PubChem CID63434564
Molecular FormulaC15H12Br2ClFO
Molecular Weight422.52 g/mol
Exact Mass419.89
IUPAC Name1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
SMILESCCOc1ccc(Br)cc1C(Cl)c1ccc(Br)c(F)c1
InChIInChI=1S/C15H12Br2ClFO/c1-2-20-14-6-4-10(16)8-11(14)15(18)9-3-5-12(17)13(19)7-9/h3-8,15H,2H2,1H3
InChIKeySGHZTDDOSKRJTC-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

4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene
CID 81289227
4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434442
4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene
CID 63434314
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
1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene
CID 81461836
(5-bromo-2-ethoxyphenyl)-(4-bromophenyl)methanol
CID 61081643
2-bromo-4-[chloro-(2-fluoro-5-methylphenyl)methyl]-1-ethoxybenzene
CID 104661476
1-[(4-bromo-3-fluorophenyl)-chloromethyl]-2-fluoro-4,5-dimethoxybenzene
CID 63447592
2-bromo-4-[chloro-(4-fluorophenyl)methyl]-1-ethoxybenzene
CID 104661595
2-[bromo-(5-bromo-2-ethoxyphenyl)methyl]-1,3,5-trifluorobenzene
CID 65100839
1-(3-bromo-4-ethoxyphenyl)-1-(4-bromo-3-fluorophenyl)-N-methylmethanamine
CID 104657518

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene?
The IUPAC name of 1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene (CID 63434564) is 1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene.
What is the SMILES notation for 1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene?
The canonical SMILES for 1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene is CCOc1ccc(Br)cc1C(Cl)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene?
The InChIKey is SGHZTDDOSKRJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2ClFO/c1-2-20-14-6-4-10(16)8-11(14)15(18)9-3-5-12(17)13(19)7-9/h3-8,15H,2H2,1H3.
What are the key properties of 1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene?
1-bromo-4-[(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 1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene is sourced from PubChem (CID 63434564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).