2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene

C15H12BrClF2O — CID 65433500

IUPAC2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene
SMILESCOc1cccc(F)c1C(Br)Cc1c(F)cccc1Cl
InChIInChI=1S/C15H12BrClF2O/c1-20-14-7-3-6-13(19)15(14)10(16)8-9-11(17)4-2-5-12(9)18/h2-7,10H,8H2,1H3
InChIKeyXZTFZKMAWFQTKG-UHFFFAOYSA-N
MW361.61 g/mol
LogP5.31
Rot. Bonds4

About 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene

2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene (PubChem CID 65433500) has the molecular formula C15H12BrClF2O and a molecular weight of 361.61 g/mol. Its IUPAC name is 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene.

Molecular Properties

Compound Name2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene
PubChem CID65433500
Molecular FormulaC15H12BrClF2O
Molecular Weight361.61 g/mol
Exact Mass359.97
IUPAC Name2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene
SMILESCOc1cccc(F)c1C(Br)Cc1c(F)cccc1Cl
InChIInChI=1S/C15H12BrClF2O/c1-20-14-7-3-6-13(19)15(14)10(16)8-9-11(17)4-2-5-12(9)18/h2-7,10H,8H2,1H3
InChIKeyXZTFZKMAWFQTKG-UHFFFAOYSA-N
XLogP5.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.61
LogP ≤ 55.31
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-chloro-2-[2-chloro-2-(2-fluoro-6-methoxyphenyl)ethyl]-3-fluorobenzene
CID 65433307
[2-(2-chloro-6-fluorophenyl)-1-(2-fluoro-6-methoxyphenyl)ethyl]hydrazine
CID 105252351
2-[2-bromo-2-(2-ethoxyphenyl)ethyl]-1-chloro-3-fluorobenzene
CID 63518829
2-[2-bromo-2-(4-fluorophenyl)ethyl]-1-chloro-3-fluorobenzene
CID 63436939
2-[bromo-(2,5-dichlorophenyl)methyl]-1-fluoro-3-methoxybenzene
CID 65432324
2-(3-chloro-2-fluorophenyl)-1-(2-fluoro-6-methoxyphenyl)ethanamine
CID 102857818
1-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-2,4-dichlorobenzene
CID 63444214
2-[2-bromo-2-(4-fluoro-3-methylphenyl)ethyl]-1-chloro-3-fluorobenzene
CID 63517979
1-chloro-2-[2-chloro-2-(3-chloro-4-methoxyphenyl)ethyl]-3-fluorobenzene
CID 63429035
2-(4-bromo-2-methylpentyl)-1-chloro-3-fluorobenzene
CID 64720594
2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-5-chlorofuran
CID 106689728
2-bromo-1-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-4-fluorobenzene
CID 63518826

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene?
The IUPAC name of 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene (CID 65433500) is 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene.
What is the SMILES notation for 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene?
The canonical SMILES for 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene is COc1cccc(F)c1C(Br)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene?
The InChIKey is XZTFZKMAWFQTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2O/c1-20-14-7-3-6-13(19)15(14)10(16)8-9-11(17)4-2-5-12(9)18/h2-7,10H,8H2,1H3.
What are the key properties of 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene?
2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene has a molecular weight of 361.61 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-(2-chloro-6-fluorophenyl)ethyl]-1-fluoro-3-methoxybenzene is sourced from PubChem (CID 65433500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).