1-(3-bromo-5-fluorophenyl)-3-chloropropan-1-one

C9H7BrClFO — CID 118818960

IUPAC1-(3-bromo-5-fluorophenyl)-3-chloropropan-1-one
SMILESO=C(CCCl)c1cc(F)cc(Br)c1
InChIInChI=1S/C9H7BrClFO/c10-7-3-6(4-8(12)5-7)9(13)1-2-11/h3-5H,1-2H2
InChIKeyJMDURXVZCLCOSC-UHFFFAOYSA-N
MW265.51 g/mol
LogP3.40
Rot. Bonds3

About 1-(3-bromo-5-fluorophenyl)-3-chloropropan-1-one

1-(3-bromo-5-fluorophenyl)-3-chloropropan-1-one (PubChem CID 118818960) has the molecular formula C9H7BrClFO and a molecular weight of 265.51 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)-3-chloropropan-1-one.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)-3-chloropropan-1-one
PubChem CID118818960
Molecular FormulaC9H7BrClFO
Molecular Weight265.51 g/mol
Exact Mass263.94
IUPAC Name1-(3-bromo-5-fluorophenyl)-3-chloropropan-1-one
SMILESO=C(CCCl)c1cc(F)cc(Br)c1
InChIInChI=1S/C9H7BrClFO/c10-7-3-6(4-8(12)5-7)9(13)1-2-11/h3-5H,1-2H2
InChIKeyJMDURXVZCLCOSC-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)-3-chloropropan-1-one?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)-3-chloropropan-1-one (CID 118818960) is 1-(3-bromo-5-fluorophenyl)-3-chloropropan-1-one.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)-3-chloropropan-1-one?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)-3-chloropropan-1-one is O=C(CCCl)c1cc(F)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)-3-chloropropan-1-one?
The InChIKey is JMDURXVZCLCOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClFO/c10-7-3-6(4-8(12)5-7)9(13)1-2-11/h3-5H,1-2H2.
What are the key properties of 1-(3-bromo-5-fluorophenyl)-3-chloropropan-1-one?
1-(3-bromo-5-fluorophenyl)-3-chloropropan-1-one has a molecular weight of 265.51 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)-3-chloropropan-1-one is sourced from PubChem (CID 118818960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).