2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylpentanoic acid

C13H15BrF3NO2 — CID 107285441

IUPAC2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylpentanoic acid
SMILESCCCC(C)(Nc1cc(Br)ccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H15BrF3NO2/c1-3-6-12(2,11(19)20)18-10-7-8(14)4-5-9(10)13(15,16)17/h4-5,7,18H,3,6H2,1-2H3,(H,19,20)
InChIKeyKCOMQHDBCXIIPE-UHFFFAOYSA-N
MW354.17 g/mol
LogP4.52
Rot. Bonds5

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

2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylpentanoic acid (PubChem CID 107285441) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is 2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylpentanoic acid
PubChem CID107285441
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylpentanoic acid
SMILESCCCC(C)(Nc1cc(Br)ccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C13H15BrF3NO2/c1-3-6-12(2,11(19)20)18-10-7-8(14)4-5-9(10)13(15,16)17/h4-5,7,18H,3,6H2,1-2H3,(H,19,20)
InChIKeyKCOMQHDBCXIIPE-UHFFFAOYSA-N
XLogP4.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylpentanoic acid?
The IUPAC name of 2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylpentanoic acid (CID 107285441) is 2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylpentanoic acid?
The canonical SMILES for 2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylpentanoic acid is CCCC(C)(Nc1cc(Br)ccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylpentanoic acid?
The InChIKey is KCOMQHDBCXIIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-3-6-12(2,11(19)20)18-10-7-8(14)4-5-9(10)13(15,16)17/h4-5,7,18H,3,6H2,1-2H3,(H,19,20).
What are the key properties of 2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylpentanoic acid?
2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylpentanoic acid has a molecular weight of 354.17 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylpentanoic acid is sourced from PubChem (CID 107285441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).