4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene

C16H15BrClFO2 — CID 81289227

IUPAC4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene
SMILESCCOc1ccc(Br)cc1C(Cl)c1ccc(F)c(OC)c1
InChIInChI=1S/C16H15BrClFO2/c1-3-21-14-7-5-11(17)9-12(14)16(18)10-4-6-13(19)15(8-10)20-2/h4-9,16H,3H2,1-2H3
InChIKeyVSKQDJLSXPELDT-UHFFFAOYSA-N
MW373.65 g/mol
LogP5.32
Rot. Bonds5

About 4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene

4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene (PubChem CID 81289227) has the molecular formula C16H15BrClFO2 and a molecular weight of 373.65 g/mol. Its IUPAC name is 4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene.

Molecular Properties

Compound Name4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene
PubChem CID81289227
Molecular FormulaC16H15BrClFO2
Molecular Weight373.65 g/mol
Exact Mass371.99
IUPAC Name4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene
SMILESCCOc1ccc(Br)cc1C(Cl)c1ccc(F)c(OC)c1
InChIInChI=1S/C16H15BrClFO2/c1-3-21-14-7-5-11(17)9-12(14)16(18)10-4-6-13(19)15(8-10)20-2/h4-9,16H,3H2,1-2H3
InChIKeyVSKQDJLSXPELDT-UHFFFAOYSA-N
XLogP5.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.65
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434564
4-bromo-2-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-1-methoxybenzene
CID 63427533
4-bromo-2-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-fluorobenzene
CID 63434154
4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene
CID 63434314
4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434442
1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene
CID 63434698
4-bromo-2-[chloro-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 63427655
1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene
CID 81461836
2-[(4-bromophenyl)-chloromethyl]-4-chloro-1-methoxybenzene
CID 63428998
4-bromo-1-chloro-2-[chloro-(3,4-dimethoxyphenyl)methyl]benzene
CID 63429005
4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63427826
(5-bromo-2-ethoxyphenyl)-(4-bromophenyl)methanol
CID 61081643

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene?
The IUPAC name of 4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene (CID 81289227) is 4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene.
What is the SMILES notation for 4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene?
The canonical SMILES for 4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene is CCOc1ccc(Br)cc1C(Cl)c1ccc(F)c(OC)c1.
What is the InChIKey of 4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene?
The InChIKey is VSKQDJLSXPELDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClFO2/c1-3-21-14-7-5-11(17)9-12(14)16(18)10-4-6-13(19)15(8-10)20-2/h4-9,16H,3H2,1-2H3.
What are the key properties of 4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene?
4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene has a molecular weight of 373.65 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene is sourced from PubChem (CID 81289227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).