2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid

C12H13BrF3NO2 — CID 107285503

IUPAC2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
SMILESCN(c1cc(Br)ccc1C(F)(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C12H13BrF3NO2/c1-11(2,10(18)19)17(3)9-6-7(13)4-5-8(9)12(14,15)16/h4-6H,1-3H3,(H,18,19)
InChIKeyLCZOZSLHZAYBGH-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.77
Rot. Bonds3

About 2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid

2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid (PubChem CID 107285503) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is 2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
PubChem CID107285503
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Name2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
SMILESCN(c1cc(Br)ccc1C(F)(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C12H13BrF3NO2/c1-11(2,10(18)19)17(3)9-6-7(13)4-5-8(9)12(14,15)16/h4-6H,1-3H3,(H,18,19)
InChIKeyLCZOZSLHZAYBGH-UHFFFAOYSA-N
XLogP3.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285477
3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285509
2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid
CID 107285592
2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol
CID 107289794
2-methyl-2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]propanoic acid
CID 62818914
2-methyl-2-(N,2,4-trimethylanilino)propanoic acid
CID 114988793
1-[4-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 79390821
4-bromo-1-(2-isocyanopropan-2-yl)-2-(trifluoromethyl)benzene
CID 58764102
1-[4-bromo-2-(trifluoromethyl)phenyl]-2,2-dimethylbutan-1-one
CID 146011270
3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 107332607
2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid
CID 65484967
3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol
CID 107289791

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid (CID 107285503) is 2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid is CN(c1cc(Br)ccc1C(F)(F)F)C(C)(C)C(=O)O.
What is the InChIKey of 2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The InChIKey is LCZOZSLHZAYBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-11(2,10(18)19)17(3)9-6-7(13)4-5-8(9)12(14,15)16/h4-6H,1-3H3,(H,18,19).
What are the key properties of 2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid has a molecular weight of 340.14 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 107285503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).