2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid

C11H10BrF3O4 — CID 102714206

IUPAC2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
SMILESCCC(Oc1ccc(OC(F)(F)F)c(Br)c1)C(=O)O
InChIInChI=1S/C11H10BrF3O4/c1-2-8(10(16)17)18-6-3-4-9(7(12)5-6)19-11(13,14)15/h3-5,8H,2H2,1H3,(H,16,17)
InChIKeyPZKNAIRBBFKWAK-UHFFFAOYSA-N
MW343.10 g/mol
LogP3.59
Rot. Bonds5

About 2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid

2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid (PubChem CID 102714206) has the molecular formula C11H10BrF3O4 and a molecular weight of 343.10 g/mol. Its IUPAC name is 2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
PubChem CID102714206
Molecular FormulaC11H10BrF3O4
Molecular Weight343.10 g/mol
Exact Mass341.97
IUPAC Name2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
SMILESCCC(Oc1ccc(OC(F)(F)F)c(Br)c1)C(=O)O
InChIInChI=1S/C11H10BrF3O4/c1-2-8(10(16)17)18-6-3-4-9(7(12)5-6)19-11(13,14)15/h3-5,8H,2H2,1H3,(H,16,17)
InChIKeyPZKNAIRBBFKWAK-UHFFFAOYSA-N
XLogP3.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.10
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548217
(3S)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548218
3-bromo-4-(1-carboxypropoxy)benzoic acid
CID 64662563
2-(4-bromo-3-methylphenoxy)butanoic acid
CID 54792675
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714204
(2S)-2-[3-fluoro-4-(trifluoromethyl)phenoxy]butanoic acid
CID 18643865
2-(3,4-difluorophenoxy)butanoic acid
CID 43808864
2-[3-bromo-4-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170997689
2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethanol
CID 102674568
2-(4-bromo-2,3-dimethylphenoxy)butanoic acid
CID 69202867
(2S)-2-[4-(hydroxymethyl)-3-methoxyphenoxy]butanoic acid
CID 1268135

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid?
The IUPAC name of 2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid (CID 102714206) is 2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid.
What is the SMILES notation for 2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid?
The canonical SMILES for 2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid is CCC(Oc1ccc(OC(F)(F)F)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid?
The InChIKey is PZKNAIRBBFKWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O4/c1-2-8(10(16)17)18-6-3-4-9(7(12)5-6)19-11(13,14)15/h3-5,8H,2H2,1H3,(H,16,17).
What are the key properties of 2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid?
2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid has a molecular weight of 343.10 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid is sourced from PubChem (CID 102714206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).