1-bromo-3-[2-(chloromethyl)prop-2-enoxy]-5-fluorobenzene

C10H9BrClFO — CID 103066166

IUPAC1-bromo-3-[2-(chloromethyl)prop-2-enoxy]-5-fluorobenzene
SMILESC=C(CCl)COc1cc(F)cc(Br)c1
InChIInChI=1S/C10H9BrClFO/c1-7(5-12)6-14-10-3-8(11)2-9(13)4-10/h2-4H,1,5-6H2
InChIKeyPKSLWQKNJJJCFE-UHFFFAOYSA-N
MW279.54 g/mol
LogP3.76
Rot. Bonds4

About 1-bromo-3-[2-(chloromethyl)prop-2-enoxy]-5-fluorobenzene

1-bromo-3-[2-(chloromethyl)prop-2-enoxy]-5-fluorobenzene (PubChem CID 103066166) has the molecular formula C10H9BrClFO and a molecular weight of 279.54 g/mol. Its IUPAC name is 1-bromo-3-[2-(chloromethyl)prop-2-enoxy]-5-fluorobenzene.

Molecular Properties

Compound Name1-bromo-3-[2-(chloromethyl)prop-2-enoxy]-5-fluorobenzene
PubChem CID103066166
Molecular FormulaC10H9BrClFO
Molecular Weight279.54 g/mol
Exact Mass277.95
IUPAC Name1-bromo-3-[2-(chloromethyl)prop-2-enoxy]-5-fluorobenzene
SMILESC=C(CCl)COc1cc(F)cc(Br)c1
InChIInChI=1S/C10H9BrClFO/c1-7(5-12)6-14-10-3-8(11)2-9(13)4-10/h2-4H,1,5-6H2
InChIKeyPKSLWQKNJJJCFE-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 81321991
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4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid
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CID 81331985
2-(3-bromo-5-fluorophenoxy)-1-cyclohexylethanone
CID 113449047
1-bromo-3-fluoro-5-pentoxybenzene
CID 79015676
2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 81331611
2-(3-bromo-5-fluorophenoxy)-1-(4-ethylphenyl)ethanone
CID 81331658
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1-[4-[2-(chloromethyl)prop-2-enoxy]-2-fluorophenyl]ethanone
CID 107715578

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(chloromethyl)prop-2-enoxy]-5-fluorobenzene?
The IUPAC name of 1-bromo-3-[2-(chloromethyl)prop-2-enoxy]-5-fluorobenzene (CID 103066166) is 1-bromo-3-[2-(chloromethyl)prop-2-enoxy]-5-fluorobenzene.
What is the SMILES notation for 1-bromo-3-[2-(chloromethyl)prop-2-enoxy]-5-fluorobenzene?
The canonical SMILES for 1-bromo-3-[2-(chloromethyl)prop-2-enoxy]-5-fluorobenzene is C=C(CCl)COc1cc(F)cc(Br)c1.
What is the InChIKey of 1-bromo-3-[2-(chloromethyl)prop-2-enoxy]-5-fluorobenzene?
The InChIKey is PKSLWQKNJJJCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClFO/c1-7(5-12)6-14-10-3-8(11)2-9(13)4-10/h2-4H,1,5-6H2.
What are the key properties of 1-bromo-3-[2-(chloromethyl)prop-2-enoxy]-5-fluorobenzene?
1-bromo-3-[2-(chloromethyl)prop-2-enoxy]-5-fluorobenzene has a molecular weight of 279.54 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-(chloromethyl)prop-2-enoxy]-5-fluorobenzene is sourced from PubChem (CID 103066166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).