3-(4-bromo-2,6-dichlorophenyl)-2-fluoroprop-2-enoic acid

C9H4BrCl2FO2 — CID 154158434

IUPAC3-(4-bromo-2,6-dichlorophenyl)-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C9H4BrCl2FO2/c10-4-1-6(11)5(7(12)2-4)3-8(13)9(14)15/h1-3H,(H,14,15)
InChIKeyQPAOUNBAYLDQNL-UHFFFAOYSA-N
MW313.94 g/mol
LogP4.15
Rot. Bonds2

About 3-(4-bromo-2,6-dichlorophenyl)-2-fluoroprop-2-enoic acid

3-(4-bromo-2,6-dichlorophenyl)-2-fluoroprop-2-enoic acid (PubChem CID 154158434) has the molecular formula C9H4BrCl2FO2 and a molecular weight of 313.94 g/mol. Its IUPAC name is 3-(4-bromo-2,6-dichlorophenyl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-(4-bromo-2,6-dichlorophenyl)-2-fluoroprop-2-enoic acid
PubChem CID154158434
Molecular FormulaC9H4BrCl2FO2
Molecular Weight313.94 g/mol
Exact Mass311.88
IUPAC Name3-(4-bromo-2,6-dichlorophenyl)-2-fluoroprop-2-enoic acid
SMILESO=C(O)C(F)=Cc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C9H4BrCl2FO2/c10-4-1-6(11)5(7(12)2-4)3-8(13)9(14)15/h1-3H,(H,14,15)
InChIKeyQPAOUNBAYLDQNL-UHFFFAOYSA-N
XLogP4.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.94
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-dichlorophenyl)-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-(4-bromo-2,6-dichlorophenyl)-2-fluoroprop-2-enoic acid (CID 154158434) is 3-(4-bromo-2,6-dichlorophenyl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-(4-bromo-2,6-dichlorophenyl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-(4-bromo-2,6-dichlorophenyl)-2-fluoroprop-2-enoic acid is O=C(O)C(F)=Cc1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of 3-(4-bromo-2,6-dichlorophenyl)-2-fluoroprop-2-enoic acid?
The InChIKey is QPAOUNBAYLDQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrCl2FO2/c10-4-1-6(11)5(7(12)2-4)3-8(13)9(14)15/h1-3H,(H,14,15).
What are the key properties of 3-(4-bromo-2,6-dichlorophenyl)-2-fluoroprop-2-enoic acid?
3-(4-bromo-2,6-dichlorophenyl)-2-fluoroprop-2-enoic acid has a molecular weight of 313.94 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-dichlorophenyl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 154158434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).