3-(4-bromo-3-methylphenoxy)-4,4,4-trifluorobutanoic acid

C11H10BrF3O3 — CID 83134512

IUPAC3-(4-bromo-3-methylphenoxy)-4,4,4-trifluorobutanoic acid
SMILESCc1cc(OC(CC(=O)O)C(F)(F)F)ccc1Br
InChIInChI=1S/C11H10BrF3O3/c1-6-4-7(2-3-8(6)12)18-9(5-10(16)17)11(13,14)15/h2-4,9H,5H2,1H3,(H,16,17)
InChIKeyZHVXYXFDTHCGNY-UHFFFAOYSA-N
MW327.10 g/mol
LogP3.54
Rot. Bonds4

About 3-(4-bromo-3-methylphenoxy)-4,4,4-trifluorobutanoic acid

3-(4-bromo-3-methylphenoxy)-4,4,4-trifluorobutanoic acid (PubChem CID 83134512) has the molecular formula C11H10BrF3O3 and a molecular weight of 327.10 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenoxy)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenoxy)-4,4,4-trifluorobutanoic acid
PubChem CID83134512
Molecular FormulaC11H10BrF3O3
Molecular Weight327.10 g/mol
Exact Mass325.98
IUPAC Name3-(4-bromo-3-methylphenoxy)-4,4,4-trifluorobutanoic acid
SMILESCc1cc(OC(CC(=O)O)C(F)(F)F)ccc1Br
InChIInChI=1S/C11H10BrF3O3/c1-6-4-7(2-3-8(6)12)18-9(5-10(16)17)11(13,14)15/h2-4,9H,5H2,1H3,(H,16,17)
InChIKeyZHVXYXFDTHCGNY-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenoxy)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(4-bromo-3-methylphenoxy)-4,4,4-trifluorobutanoic acid (CID 83134512) is 3-(4-bromo-3-methylphenoxy)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(4-bromo-3-methylphenoxy)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(4-bromo-3-methylphenoxy)-4,4,4-trifluorobutanoic acid is Cc1cc(OC(CC(=O)O)C(F)(F)F)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenoxy)-4,4,4-trifluorobutanoic acid?
The InChIKey is ZHVXYXFDTHCGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O3/c1-6-4-7(2-3-8(6)12)18-9(5-10(16)17)11(13,14)15/h2-4,9H,5H2,1H3,(H,16,17).
What are the key properties of 3-(4-bromo-3-methylphenoxy)-4,4,4-trifluorobutanoic acid?
3-(4-bromo-3-methylphenoxy)-4,4,4-trifluorobutanoic acid has a molecular weight of 327.10 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenoxy)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 83134512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).