1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene

C15H12BrCl2FO — CID 81461836

IUPAC1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene
SMILESCCOc1ccc(Br)cc1C(Cl)c1cccc(F)c1Cl
InChIInChI=1S/C15H12BrCl2FO/c1-2-20-13-7-6-9(16)8-11(13)14(17)10-4-3-5-12(19)15(10)18/h3-8,14H,2H2,1H3
InChIKeyWOAXPBRKXYOXAT-UHFFFAOYSA-N
MW378.07 g/mol
LogP5.97
Rot. Bonds4

About 1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene

1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene (PubChem CID 81461836) has the molecular formula C15H12BrCl2FO and a molecular weight of 378.07 g/mol. Its IUPAC name is 1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene.

Molecular Properties

Compound Name1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene
PubChem CID81461836
Molecular FormulaC15H12BrCl2FO
Molecular Weight378.07 g/mol
Exact Mass375.94
IUPAC Name1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene
SMILESCCOc1ccc(Br)cc1C(Cl)c1cccc(F)c1Cl
InChIInChI=1S/C15H12BrCl2FO/c1-2-20-13-7-6-9(16)8-11(13)14(17)10-4-3-5-12(19)15(10)18/h3-8,14H,2H2,1H3
InChIKeyWOAXPBRKXYOXAT-UHFFFAOYSA-N
XLogP5.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.07
LogP ≤ 55.97
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-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434442
1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene
CID 63434698
1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434564
4-bromo-2-[chloro-(2-fluorophenyl)methyl]-1-methoxybenzene
CID 55198482
1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-2-chloro-3-fluorobenzene
CID 81461531
4-bromo-2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-1-ethoxybenzene
CID 81289227
1,2-dichloro-3-[chloro-(2-ethoxy-5-methylphenyl)methyl]benzene
CID 63443873
4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene
CID 63434314
3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene
CID 79808236
4-bromo-1-[(5-bromo-2-methoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63427826
2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]furan
CID 63434186
(5-bromo-2-ethoxyphenyl)-(4-chloro-2-fluorophenyl)methanamine
CID 43311401

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene?
The IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene (CID 81461836) is 1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene.
What is the SMILES notation for 1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene?
The canonical SMILES for 1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene is CCOc1ccc(Br)cc1C(Cl)c1cccc(F)c1Cl.
What is the InChIKey of 1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene?
The InChIKey is WOAXPBRKXYOXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrCl2FO/c1-2-20-13-7-6-9(16)8-11(13)14(17)10-4-3-5-12(19)15(10)18/h3-8,14H,2H2,1H3.
What are the key properties of 1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene?
1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene has a molecular weight of 378.07 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-chloro-3-fluorobenzene is sourced from PubChem (CID 81461836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).