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

C11H10BrF3O4 — CID 102714204

IUPAC4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H10BrF3O4/c12-8-6-7(18-5-1-2-10(16)17)3-4-9(8)19-11(13,14)15/h3-4,6H,1-2,5H2,(H,16,17)
InChIKeyWUEDTHUOBAHJKR-UHFFFAOYSA-N
MW343.10 g/mol
LogP3.59
Rot. Bonds6

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

4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid (PubChem CID 102714204) has the molecular formula C11H10BrF3O4 and a molecular weight of 343.10 g/mol. Its IUPAC name is 4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
PubChem CID102714204
Molecular FormulaC11H10BrF3O4
Molecular Weight343.10 g/mol
Exact Mass341.97
IUPAC Name4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H10BrF3O4/c12-8-6-7(18-5-1-2-10(16)17)3-4-9(8)19-11(13,14)15/h3-4,6H,1-2,5H2,(H,16,17)
InChIKeyWUEDTHUOBAHJKR-UHFFFAOYSA-N
XLogP3.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-bromo-4-(trifluoromethoxy)phenoxy]propan-1-ol
CID 102674553
2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethanol
CID 102674568
2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene
CID 102714644
2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene
CID 102714755
(3R)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548217
2-bromo-4-hept-6-enoxy-1-(trifluoromethoxy)benzene
CID 107007309
(3S)-3-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 103548218
4-(3-fluoro-4-methoxyphenoxy)butanoic acid
CID 14661621
2-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714206
2-[3-bromo-4-(trifluoromethoxy)phenoxy]-N-(2-hydroxyethyl)acetamide
CID 102714921
4-(4-bromo-3-formylphenoxy)butanoic acid
CID 19921916
N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]cyclopentanamine
CID 102715022

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid?
The IUPAC name of 4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid (CID 102714204) is 4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid?
The canonical SMILES for 4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid is O=C(O)CCCOc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid?
The InChIKey is WUEDTHUOBAHJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O4/c12-8-6-7(18-5-1-2-10(16)17)3-4-9(8)19-11(13,14)15/h3-4,6H,1-2,5H2,(H,16,17).
What are the key properties of 4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid?
4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid has a molecular weight of 343.10 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid is sourced from PubChem (CID 102714204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).