2-(4-bromo-3-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid

C11H9BrClFO2 — CID 106763779

IUPAC2-(4-bromo-3-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C11H9BrClFO2/c12-8-4-3-6(10(14)9(8)13)5-1-2-7(5)11(15)16/h3-5,7H,1-2H2,(H,15,16)
InChIKeyXQWMIZILQAVWAF-UHFFFAOYSA-N
MW307.55 g/mol
LogP3.82
Rot. Bonds2

About 2-(4-bromo-3-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid

2-(4-bromo-3-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid (PubChem CID 106763779) has the molecular formula C11H9BrClFO2 and a molecular weight of 307.55 g/mol. Its IUPAC name is 2-(4-bromo-3-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-3-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
PubChem CID106763779
Molecular FormulaC11H9BrClFO2
Molecular Weight307.55 g/mol
Exact Mass305.95
IUPAC Name2-(4-bromo-3-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C11H9BrClFO2/c12-8-4-3-6(10(14)9(8)13)5-1-2-7(5)11(15)16/h3-5,7H,1-2H2,(H,15,16)
InChIKeyXQWMIZILQAVWAF-UHFFFAOYSA-N
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.55
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 2-(4-bromo-3-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid (CID 106763779) is 2-(4-bromo-3-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-3-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(4-bromo-3-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid is O=C(O)C1CCC1c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 2-(4-bromo-3-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid?
The InChIKey is XQWMIZILQAVWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClFO2/c12-8-4-3-6(10(14)9(8)13)5-1-2-7(5)11(15)16/h3-5,7H,1-2H2,(H,15,16).
What are the key properties of 2-(4-bromo-3-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid?
2-(4-bromo-3-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid has a molecular weight of 307.55 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 106763779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).