2-[1-(4-bromo-2-fluorophenoxy)cyclobutyl]acetic acid

C12H12BrFO3 — CID 103272529

IUPAC2-[1-(4-bromo-2-fluorophenoxy)cyclobutyl]acetic acid
SMILESO=C(O)CC1(Oc2ccc(Br)cc2F)CCC1
InChIInChI=1S/C12H12BrFO3/c13-8-2-3-10(9(14)6-8)17-12(4-1-5-12)7-11(15)16/h2-3,6H,1,4-5,7H2,(H,15,16)
InChIKeyGTKPWPMHNXFIAQ-UHFFFAOYSA-N
MW303.13 g/mol
LogP3.36
Rot. Bonds4

About 2-[1-(4-bromo-2-fluorophenoxy)cyclobutyl]acetic acid

2-[1-(4-bromo-2-fluorophenoxy)cyclobutyl]acetic acid (PubChem CID 103272529) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-fluorophenoxy)cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-2-fluorophenoxy)cyclobutyl]acetic acid
PubChem CID103272529
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Name2-[1-(4-bromo-2-fluorophenoxy)cyclobutyl]acetic acid
SMILESO=C(O)CC1(Oc2ccc(Br)cc2F)CCC1
InChIInChI=1S/C12H12BrFO3/c13-8-2-3-10(9(14)6-8)17-12(4-1-5-12)7-11(15)16/h2-3,6H,1,4-5,7H2,(H,15,16)
InChIKeyGTKPWPMHNXFIAQ-UHFFFAOYSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-fluorophenoxy)cyclobutyl]acetic acid?
The IUPAC name of 2-[1-(4-bromo-2-fluorophenoxy)cyclobutyl]acetic acid (CID 103272529) is 2-[1-(4-bromo-2-fluorophenoxy)cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromo-2-fluorophenoxy)cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-(4-bromo-2-fluorophenoxy)cyclobutyl]acetic acid is O=C(O)CC1(Oc2ccc(Br)cc2F)CCC1.
What is the InChIKey of 2-[1-(4-bromo-2-fluorophenoxy)cyclobutyl]acetic acid?
The InChIKey is GTKPWPMHNXFIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO3/c13-8-2-3-10(9(14)6-8)17-12(4-1-5-12)7-11(15)16/h2-3,6H,1,4-5,7H2,(H,15,16).
What are the key properties of 2-[1-(4-bromo-2-fluorophenoxy)cyclobutyl]acetic acid?
2-[1-(4-bromo-2-fluorophenoxy)cyclobutyl]acetic acid has a molecular weight of 303.13 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-fluorophenoxy)cyclobutyl]acetic acid is sourced from PubChem (CID 103272529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).