4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid

C12H13BrF3NO2 — CID 107285618

IUPAC4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
SMILESCC(CCNc1cc(Br)ccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H13BrF3NO2/c1-7(11(18)19)4-5-17-10-6-8(13)2-3-9(10)12(14,15)16/h2-3,6-7,17H,4-5H2,1H3,(H,18,19)
InChIKeyNYCSHEKAMKXDDR-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.99
Rot. Bonds5

About 4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid

4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid (PubChem CID 107285618) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is 4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
PubChem CID107285618
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Name4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid
SMILESCC(CCNc1cc(Br)ccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C12H13BrF3NO2/c1-7(11(18)19)4-5-17-10-6-8(13)2-3-9(10)12(14,15)16/h2-3,6-7,17H,4-5H2,1H3,(H,18,19)
InChIKeyNYCSHEKAMKXDDR-UHFFFAOYSA-N
XLogP3.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
CID 114890222
2-[2-[5-bromo-2-(trifluoromethyl)anilino]ethoxy]acetic acid
CID 107285600
5-bromo-N-butyl-2-(trifluoromethyl)aniline
CID 107285846
4-[5-bromo-2-(trifluoromethyl)anilino]butan-1-ol
CID 107286675
1-[5-bromo-2-(trifluoromethyl)anilino]pentan-2-ol
CID 107286594
3-[5-bromo-2-(trifluoromethyl)anilino]-2-hydroxypropanamide
CID 106171079
2-[4-bromo-2-(trifluoromethyl)anilino]-4-methylpentanoic acid
CID 65482829
5-bromo-N-(2-phenylpropyl)-2-(trifluoromethyl)aniline
CID 107286537
2-[4-bromo-2-(trifluoromethyl)anilino]pentanoic acid
CID 65484577
3-[5-bromo-N-methyl-2-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 107285477
5-bromo-2-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 107286470

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid?
The IUPAC name of 4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid (CID 107285618) is 4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid is CC(CCNc1cc(Br)ccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid?
The InChIKey is NYCSHEKAMKXDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-7(11(18)19)4-5-17-10-6-8(13)2-3-9(10)12(14,15)16/h2-3,6-7,17H,4-5H2,1H3,(H,18,19).
What are the key properties of 4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid?
4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid has a molecular weight of 340.14 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-2-(trifluoromethyl)anilino]-2-methylbutanoic acid is sourced from PubChem (CID 107285618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).