2-[(4-bromo-3,5-dimethylphenoxy)methyl]-3,3,3-trifluoropropanoic acid

C12H12BrF3O3 — CID 107726818

IUPAC2-[(4-bromo-3,5-dimethylphenoxy)methyl]-3,3,3-trifluoropropanoic acid
SMILESCc1cc(OCC(C(=O)O)C(F)(F)F)cc(C)c1Br
InChIInChI=1S/C12H12BrF3O3/c1-6-3-8(4-7(2)10(6)13)19-5-9(11(17)18)12(14,15)16/h3-4,9H,5H2,1-2H3,(H,17,18)
InChIKeyAICFDXAUXVJTJH-UHFFFAOYSA-N
MW341.12 g/mol
LogP3.71
Rot. Bonds4

About 2-[(4-bromo-3,5-dimethylphenoxy)methyl]-3,3,3-trifluoropropanoic acid

2-[(4-bromo-3,5-dimethylphenoxy)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 107726818) has the molecular formula C12H12BrF3O3 and a molecular weight of 341.12 g/mol. Its IUPAC name is 2-[(4-bromo-3,5-dimethylphenoxy)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3,5-dimethylphenoxy)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID107726818
Molecular FormulaC12H12BrF3O3
Molecular Weight341.12 g/mol
Exact Mass339.99
IUPAC Name2-[(4-bromo-3,5-dimethylphenoxy)methyl]-3,3,3-trifluoropropanoic acid
SMILESCc1cc(OCC(C(=O)O)C(F)(F)F)cc(C)c1Br
InChIInChI=1S/C12H12BrF3O3/c1-6-3-8(4-7(2)10(6)13)19-5-9(11(17)18)12(14,15)16/h3-4,9H,5H2,1-2H3,(H,17,18)
InChIKeyAICFDXAUXVJTJH-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3,5-dimethylphenoxy)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(4-bromo-3,5-dimethylphenoxy)methyl]-3,3,3-trifluoropropanoic acid (CID 107726818) is 2-[(4-bromo-3,5-dimethylphenoxy)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(4-bromo-3,5-dimethylphenoxy)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(4-bromo-3,5-dimethylphenoxy)methyl]-3,3,3-trifluoropropanoic acid is Cc1cc(OCC(C(=O)O)C(F)(F)F)cc(C)c1Br.
What is the InChIKey of 2-[(4-bromo-3,5-dimethylphenoxy)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is AICFDXAUXVJTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O3/c1-6-3-8(4-7(2)10(6)13)19-5-9(11(17)18)12(14,15)16/h3-4,9H,5H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-bromo-3,5-dimethylphenoxy)methyl]-3,3,3-trifluoropropanoic acid?
2-[(4-bromo-3,5-dimethylphenoxy)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 341.12 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3,5-dimethylphenoxy)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 107726818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).