5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid

C12H11BrF3NO3 — CID 60699581

IUPAC5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H11BrF3NO3/c13-9-5-4-7(6-8(9)12(14,15)16)17-10(18)2-1-3-11(19)20/h4-6H,1-3H2,(H,17,18)(H,19,20)
InChIKeyMWGNNCYAJWACIS-UHFFFAOYSA-N
MW354.12 g/mol
LogP3.66
Rot. Bonds5

About 5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid

5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid (PubChem CID 60699581) has the molecular formula C12H11BrF3NO3 and a molecular weight of 354.12 g/mol. Its IUPAC name is 5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid
PubChem CID60699581
Molecular FormulaC12H11BrF3NO3
Molecular Weight354.12 g/mol
Exact Mass352.99
IUPAC Name5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H11BrF3NO3/c13-9-5-4-7(6-8(9)12(14,15)16)17-10(18)2-1-3-11(19)20/h4-6H,1-3H2,(H,17,18)(H,19,20)
InChIKeyMWGNNCYAJWACIS-UHFFFAOYSA-N
XLogP3.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide
CID 18228282
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-cyanoacetamide
CID 64854761
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 7920389
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78957929
N-[4-bromo-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 13411359
2-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974356
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107031027
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylbut-2-enamide
CID 42997959
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 79809856
6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid
CID 79767512
N-[3-[4-bromo-3-(trifluoromethyl)anilino]-3-oxopropyl]-2-methylbenzamide
CID 26921450
2-[[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913394

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid?
The IUPAC name of 5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid (CID 60699581) is 5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid?
The InChIKey is MWGNNCYAJWACIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO3/c13-9-5-4-7(6-8(9)12(14,15)16)17-10(18)2-1-3-11(19)20/h4-6H,1-3H2,(H,17,18)(H,19,20).
What are the key properties of 5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid?
5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid has a molecular weight of 354.12 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid is sourced from PubChem (CID 60699581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).