2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid

C11H11BrF3NO3 — CID 107285600

IUPAC2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid
SMILESO=C(O)COCCNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C11H11BrF3NO3/c12-7-1-2-8(11(13,14)15)9(5-7)16-3-4-19-6-10(17)18/h1-2,5,16H,3-4,6H2,(H,17,18)
InChIKeyYQOVNFBYBKAWCN-UHFFFAOYSA-N
MW342.11 g/mol
LogP2.98
Rot. Bonds6

About 2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid

2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid (PubChem CID 107285600) has the molecular formula C11H11BrF3NO3 and a molecular weight of 342.11 g/mol. Its IUPAC name is 2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid
PubChem CID107285600
Molecular FormulaC11H11BrF3NO3
Molecular Weight342.11 g/mol
Exact Mass340.99
IUPAC Name2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid
SMILESO=C(O)COCCNc1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C11H11BrF3NO3/c12-7-1-2-8(11(13,14)15)9(5-7)16-3-4-19-6-10(17)18/h1-2,5,16H,3-4,6H2,(H,17,18)
InChIKeyYQOVNFBYBKAWCN-UHFFFAOYSA-N
XLogP2.98
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 107285618
5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol
CID 107286675
5-bromo-N-(2-cyclohexyloxyethyl)-2-(trifluoromethyl)aniline
CID 107286281
5-bromo-N-butyl-2-(trifluoromethyl)aniline
CID 107285846
5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 107286470
3-[5-bromo-2-(trifluoromethyl)anilino]propane-1-sulfonamide
CID 107286165
3-[5-bromo-2-(trifluoromethyl)anilino]-2-hydroxypropanamide
CID 106171079
2-[2-(2-bromo-4-carbamoylanilino)ethoxy]acetic acid
CID 82797047
2-[2-[[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetic acid
CID 79469043
5-bromo-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)aniline
CID 107286070
2-[[5-bromo-2-(trifluoromethyl)anilino]methyl]phenol
CID 107286631

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid (CID 107285600) is 2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid is O=C(O)COCCNc1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid?
The InChIKey is YQOVNFBYBKAWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO3/c12-7-1-2-8(11(13,14)15)9(5-7)16-3-4-19-6-10(17)18/h1-2,5,16H,3-4,6H2,(H,17,18).
What are the key properties of 2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid?
2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid has a molecular weight of 342.11 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid is sourced from PubChem (CID 107285600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).