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

C12H13BrF3NO2 — CID 107285604

IUPAC2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
SMILESCCC(C)(Nc1cc(Br)ccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H13BrF3NO2/c1-3-11(2,10(18)19)17-9-6-7(13)4-5-8(9)12(14,15)16/h4-6,17H,3H2,1-2H3,(H,18,19)
InChIKeyZWFUHHQGSRMZSU-UHFFFAOYSA-N
MW340.14 g/mol
LogP4.13
Rot. Bonds4

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

2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid (PubChem CID 107285604) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is 2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
PubChem CID107285604
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Name2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
SMILESCCC(C)(Nc1cc(Br)ccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H13BrF3NO2/c1-3-11(2,10(18)19)17-9-6-7(13)4-5-8(9)12(14,15)16/h4-6,17H,3H2,1-2H3,(H,18,19)
InChIKeyZWFUHHQGSRMZSU-UHFFFAOYSA-N
XLogP4.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 54.13
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-methylbutanoic acid?
The IUPAC name of 2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid (CID 107285604) is 2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid?
The canonical SMILES for 2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid is CCC(C)(Nc1cc(Br)ccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid?
The InChIKey is ZWFUHHQGSRMZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-3-11(2,10(18)19)17-9-6-7(13)4-5-8(9)12(14,15)16/h4-6,17H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid?
2-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid has a molecular weight of 340.14 g/mol, XLogP of 4.13, 4 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-methylbutanoic acid is sourced from PubChem (CID 107285604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).