1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one

C10H9Br2FO — CID 170211852

IUPAC1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one
SMILESCCC(=O)c1cc(Br)cc(F)c1CBr
InChIInChI=1S/C10H9Br2FO/c1-2-10(14)7-3-6(12)4-9(13)8(7)5-11/h3-4H,2,5H2,1H3
InChIKeyDZDGEXMDMCASQK-UHFFFAOYSA-N
MW323.99 g/mol
LogP4.08
Rot. Bonds3

About 1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one

1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one (PubChem CID 170211852) has the molecular formula C10H9Br2FO and a molecular weight of 323.99 g/mol. Its IUPAC name is 1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one.

Molecular Properties

Compound Name1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one
PubChem CID170211852
Molecular FormulaC10H9Br2FO
Molecular Weight323.99 g/mol
Exact Mass321.90
IUPAC Name1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one
SMILESCCC(=O)c1cc(Br)cc(F)c1CBr
InChIInChI=1S/C10H9Br2FO/c1-2-10(14)7-3-6(12)4-9(13)8(7)5-11/h3-4H,2,5H2,1H3
InChIKeyDZDGEXMDMCASQK-UHFFFAOYSA-N
XLogP4.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.99
LogP ≤ 54.08
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

methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate
CID 175797074
1-(5-bromo-3-fluoro-2-trimethylsilyloxyphenyl)propan-1-one
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1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one
CID 86079871
1-(2-amino-5-bromo-3-chlorophenyl)propan-1-one
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1-[5-bromo-2-(trifluoromethoxy)phenyl]propan-1-one
CID 70699568
ethyl 2-(bromomethyl)-5-chloro-3-fluorobenzoate
CID 171012142
1-[2-(bromomethyl)-3-methylsulfanylphenyl]propan-1-one
CID 131382106
ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate
CID 171006567
1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-methylbutan-1-one
CID 62379385
ethyl 2-(2,4-dibromo-6-fluorophenyl)acetate
CID 121228096
1-(5-bromo-2-chloro-3-fluorophenyl)-2-(methylamino)ethanone
CID 117450498

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one?
The IUPAC name of 1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one (CID 170211852) is 1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one.
What is the SMILES notation for 1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one?
The canonical SMILES for 1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one is CCC(=O)c1cc(Br)cc(F)c1CBr.
What is the InChIKey of 1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one?
The InChIKey is DZDGEXMDMCASQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2FO/c1-2-10(14)7-3-6(12)4-9(13)8(7)5-11/h3-4H,2,5H2,1H3.
What are the key properties of 1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one?
1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one has a molecular weight of 323.99 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one is sourced from PubChem (CID 170211852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).