2-[2-amino-4-(trifluoromethyl)phenoxy]butanoic acid

C11H12F3NO3 — CID 82007817

IUPAC2-[2-amino-4-(trifluoromethyl)phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C(F)(F)F)cc1N)C(=O)O
InChIInChI=1S/C11H12F3NO3/c1-2-8(10(16)17)18-9-4-3-6(5-7(9)15)11(12,13)14/h3-5,8H,2,15H2,1H3,(H,16,17)
InChIKeyNXLRZJWXJGVBOZ-UHFFFAOYSA-N
MW263.21 g/mol
LogP2.53
Rot. Bonds4

About 2-[2-amino-4-(trifluoromethyl)phenoxy]butanoic acid

2-[2-amino-4-(trifluoromethyl)phenoxy]butanoic acid (PubChem CID 82007817) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenoxy]butanoic acid
PubChem CID82007817
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenoxy]butanoic acid
SMILESCCC(Oc1ccc(C(F)(F)F)cc1N)C(=O)O
InChIInChI=1S/C11H12F3NO3/c1-2-8(10(16)17)18-9-4-3-6(5-7(9)15)11(12,13)14/h3-5,8H,2,15H2,1H3,(H,16,17)
InChIKeyNXLRZJWXJGVBOZ-UHFFFAOYSA-N
XLogP2.53
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenoxy]butanoic acid?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenoxy]butanoic acid (CID 82007817) is 2-[2-amino-4-(trifluoromethyl)phenoxy]butanoic acid.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenoxy]butanoic acid?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenoxy]butanoic acid is CCC(Oc1ccc(C(F)(F)F)cc1N)C(=O)O.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenoxy]butanoic acid?
The InChIKey is NXLRZJWXJGVBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-2-8(10(16)17)18-9-4-3-6(5-7(9)15)11(12,13)14/h3-5,8H,2,15H2,1H3,(H,16,17).
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenoxy]butanoic acid?
2-[2-amino-4-(trifluoromethyl)phenoxy]butanoic acid has a molecular weight of 263.21 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(trifluoromethyl)phenoxy]butanoic acid is sourced from PubChem (CID 82007817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).