3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid

C12H13F3O3 — CID 59296246

IUPAC3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid
SMILESO=C(O)CCOCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O3/c13-12(14,15)10-3-1-2-9(8-10)4-6-18-7-5-11(16)17/h1-3,8H,4-7H2,(H,16,17)
InChIKeyJGSNRMBYFULNHI-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.74
Rot. Bonds6

About 3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid

3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid (PubChem CID 59296246) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid
PubChem CID59296246
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid
SMILESO=C(O)CCOCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O3/c13-12(14,15)10-3-1-2-9(8-10)4-6-18-7-5-11(16)17/h1-3,8H,4-7H2,(H,16,17)
InChIKeyJGSNRMBYFULNHI-UHFFFAOYSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-fluorophenyl)ethoxy]propanoic acid
CID 59296248
2-[3-(trifluoromethyl)phenyl]ethyl hypochlorite
CID 70887141
1-[3-(2-phenylethoxy)propyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 60543843
2-[3-(trifluoromethyl)phenyl]ethyl formate
CID 87333633
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
2-[[3-(trifluoromethyl)phenyl]methoxyamino]acetic acid
CID 141259351
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
2-methylidene-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 142067095
3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
3-[3-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2817407

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid (CID 59296246) is 3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid is O=C(O)CCOCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid?
The InChIKey is JGSNRMBYFULNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c13-12(14,15)10-3-1-2-9(8-10)4-6-18-7-5-11(16)17/h1-3,8H,4-7H2,(H,16,17).
What are the key properties of 3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid?
3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid has a molecular weight of 262.23 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(trifluoromethyl)phenyl]ethoxy]propanoic acid is sourced from PubChem (CID 59296246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).