3-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutanoic acid

C12H12BrF3O3 — CID 107726819

IUPAC3-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutanoic acid
SMILESCc1cc(OC(CC(=O)O)C(F)(F)F)cc(C)c1Br
InChIInChI=1S/C12H12BrF3O3/c1-6-3-8(4-7(2)11(6)13)19-9(5-10(17)18)12(14,15)16/h3-4,9H,5H2,1-2H3,(H,17,18)
InChIKeyYTLBIECXLQZWPW-UHFFFAOYSA-N
MW341.12 g/mol
LogP3.85
Rot. Bonds4

About 3-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutanoic acid

3-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutanoic acid (PubChem CID 107726819) has the molecular formula C12H12BrF3O3 and a molecular weight of 341.12 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutanoic acid
PubChem CID107726819
Molecular FormulaC12H12BrF3O3
Molecular Weight341.12 g/mol
Exact Mass339.99
IUPAC Name3-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutanoic acid
SMILESCc1cc(OC(CC(=O)O)C(F)(F)F)cc(C)c1Br
InChIInChI=1S/C12H12BrF3O3/c1-6-3-8(4-7(2)11(6)13)19-9(5-10(17)18)12(14,15)16/h3-4,9H,5H2,1-2H3,(H,17,18)
InChIKeyYTLBIECXLQZWPW-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.12
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutanoic acid (CID 107726819) is 3-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutanoic acid is Cc1cc(OC(CC(=O)O)C(F)(F)F)cc(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutanoic acid?
The InChIKey is YTLBIECXLQZWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O3/c1-6-3-8(4-7(2)11(6)13)19-9(5-10(17)18)12(14,15)16/h3-4,9H,5H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutanoic acid?
3-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutanoic acid has a molecular weight of 341.12 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylphenoxy)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 107726819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).