4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid

C11H12F3NO3 — CID 141131986

IUPAC4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid
SMILESNc1ccc(OCCCC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c12-11(13,14)8-6-7(3-4-9(8)15)18-5-1-2-10(16)17/h3-4,6H,1-2,5,15H2,(H,16,17)
InChIKeyGAGAOBZABQVNDE-UHFFFAOYSA-N
MW263.21 g/mol
LogP2.53
Rot. Bonds5

About 4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid

4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid (PubChem CID 141131986) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is 4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid
PubChem CID141131986
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid
SMILESNc1ccc(OCCCC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c12-11(13,14)8-6-7(3-4-9(8)15)18-5-1-2-10(16)17/h3-4,6H,1-2,5,15H2,(H,16,17)
InChIKeyGAGAOBZABQVNDE-UHFFFAOYSA-N
XLogP2.53
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-aminopentoxy)-2-(trifluoromethyl)aniline
CID 164576758
4-(2-bromoethoxy)-2-(trifluoromethyl)aniline
CID 168997372
4-(5-aminopentoxy)-2-(trifluoromethyl)aniline;dihydrochloride
CID 164576757
4-(4-amino-3-methoxycarbonylphenoxy)butanoic acid;2,2,2-trifluoroacetic acid
CID 170357258
4-(4-methylpentoxy)-2-(trifluoromethyl)aniline
CID 28995037
4-(4-aminophenoxy)butanoic acid
CID 14451763
4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714204
4-[2-(dimethylamino)-2-methylpropoxy]-2-(trifluoromethyl)aniline
CID 79679748
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
4-amino-3-(trifluoromethyl)benzoic acid
CID 90656922
4-methoxy-2-(trifluoromethyl)aniline
CID 22601721
6-(4-aminophenoxy)hexanoic acid
CID 3028577

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid?
The IUPAC name of 4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid (CID 141131986) is 4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid?
The canonical SMILES for 4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid is Nc1ccc(OCCCC(=O)O)cc1C(F)(F)F.
What is the InChIKey of 4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid?
The InChIKey is GAGAOBZABQVNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c12-11(13,14)8-6-7(3-4-9(8)15)18-5-1-2-10(16)17/h3-4,6H,1-2,5,15H2,(H,16,17).
What are the key properties of 4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid?
4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid has a molecular weight of 263.21 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(trifluoromethyl)phenoxy]butanoic acid is sourced from PubChem (CID 141131986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).