2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid

C13H14BrF3O3 — CID 67008206

IUPAC2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Oc1ccc(C(F)(F)F)cc1Br)C(=O)O
InChIInChI=1S/C13H14BrF3O3/c1-12(2,3)10(11(18)19)20-9-5-4-7(6-8(9)14)13(15,16)17/h4-6,10H,1-3H3,(H,18,19)
InChIKeyBARMTZHNJISTFQ-UHFFFAOYSA-N
MW355.15 g/mol
LogP4.35
Rot. Bonds3

About 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid

2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid (PubChem CID 67008206) has the molecular formula C13H14BrF3O3 and a molecular weight of 355.15 g/mol. Its IUPAC name is 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid
PubChem CID67008206
Molecular FormulaC13H14BrF3O3
Molecular Weight355.15 g/mol
Exact Mass354.01
IUPAC Name2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(Oc1ccc(C(F)(F)F)cc1Br)C(=O)O
InChIInChI=1S/C13H14BrF3O3/c1-12(2,3)10(11(18)19)20-9-5-4-7(6-8(9)14)13(15,16)17/h4-6,10H,1-3H3,(H,18,19)
InChIKeyBARMTZHNJISTFQ-UHFFFAOYSA-N
XLogP4.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-bromo-4-(trifluoromethyl)phenyl] methyl carbonate
CID 131988221
[2-bromo-4-(trifluoromethyl)phenyl] acetate
CID 67308529
2-[(2-bromo-6-methyl-3-pyridinyl)oxy]-3,3-dimethylbutanoic acid
CID 87234975
5-[2-bromo-4-(trifluoromethyl)phenoxy]-2-chlorobenzoic acid
CID 57194158
2-bromo-1-methyl-4-(trifluoromethyl)benzene
CID 2779376
(2R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131586702
(2S)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131441152
2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid
CID 66225523
2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid
CID 113428070
2-(4-formyl-2-methylphenoxy)-3,3-dimethylbutanoic acid
CID 87980759
2-[2-fluoro-5-(trifluoromethyl)phenoxy]propanoic acid
CID 152752658
4-[1-[2-bromo-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-yl]piperidine-1-carboxylic acid
CID 175427329

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid (CID 67008206) is 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid is CC(C)(C)C(Oc1ccc(C(F)(F)F)cc1Br)C(=O)O.
What is the InChIKey of 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid?
The InChIKey is BARMTZHNJISTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3O3/c1-12(2,3)10(11(18)19)20-9-5-4-7(6-8(9)14)13(15,16)17/h4-6,10H,1-3H3,(H,18,19).
What are the key properties of 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid?
2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid has a molecular weight of 355.15 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(trifluoromethyl)phenoxy]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67008206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).