3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid

C12H13BrF3NO2 — CID 107285477

IUPAC3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
SMILESCC(CN(C)c1cc(Br)ccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H13BrF3NO2/c1-7(11(18)19)6-17(2)10-5-8(13)3-4-9(10)12(14,15)16/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyCMAWSTWGAVYJPU-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.62
Rot. Bonds4

About 3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid

3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid (PubChem CID 107285477) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is 3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
PubChem CID107285477
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Name3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
SMILESCC(CN(C)c1cc(Br)ccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H13BrF3NO2/c1-7(11(18)19)6-17(2)10-5-8(13)3-4-9(10)12(14,15)16/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyCMAWSTWGAVYJPU-UHFFFAOYSA-N
XLogP3.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285509
3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 107332607
3-(4-bromo-2-cyano-N-methylanilino)-2-methylpropanoic acid
CID 114890044
2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285503
4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 107285618
3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 122064988
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
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
2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid
CID 107285592
3-[5-fluoro-2-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 132990133
3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 82318525

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid (CID 107285477) is 3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid is CC(CN(C)c1cc(Br)ccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The InChIKey is CMAWSTWGAVYJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-7(11(18)19)6-17(2)10-5-8(13)3-4-9(10)12(14,15)16/h3-5,7H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid has a molecular weight of 340.14 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 107285477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).