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

C13H15BrF3NO2 — CID 107285509

IUPAC3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C13H15BrF3NO2/c1-3-18(7-8(2)12(19)20)11-6-9(14)4-5-10(11)13(15,16)17/h4-6,8H,3,7H2,1-2H3,(H,19,20)
InChIKeyASBZICZCOSFBJR-UHFFFAOYSA-N
MW354.17 g/mol
LogP4.01
Rot. Bonds5

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

3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid (PubChem CID 107285509) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is 3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
PubChem CID107285509
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1cc(Br)ccc1C(F)(F)F
InChIInChI=1S/C13H15BrF3NO2/c1-3-18(7-8(2)12(19)20)11-6-9(14)4-5-10(11)13(15,16)17/h4-6,8H,3,7H2,1-2H3,(H,19,20)
InChIKeyASBZICZCOSFBJR-UHFFFAOYSA-N
XLogP4.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 54.01
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-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 107332607
2-[5-bromo-N-prop-2-enyl-2-(trifluoromethyl)anilino]acetic acid
CID 107285592
4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
CID 107285618
2-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285503
2-[5-bromo-N-butyl-2-(trifluoromethyl)anilino]ethanol
CID 107289794
3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
CID 82798469
3-[N-(cyanomethyl)-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 82318525
2-[4-bromo-N-ethyl-2-(trifluoromethyl)anilino]ethanol
CID 65483629
2-[4-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]acetic acid
CID 65484967
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol
CID 107289791

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid (CID 107285509) is 3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)c1cc(Br)ccc1C(F)(F)F.
What is the InChIKey of 3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
The InChIKey is ASBZICZCOSFBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-3-18(7-8(2)12(19)20)11-6-9(14)4-5-10(11)13(15,16)17/h4-6,8H,3,7H2,1-2H3,(H,19,20).
What are the key properties of 3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid?
3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid has a molecular weight of 354.17 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-N-ethyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 107285509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).