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

C11H9BrF3NO3 — CID 114898660

IUPAC3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9BrF3NO3/c1-5(10(18)19)9(17)16-8-3-6(11(13,14)15)2-7(12)4-8/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyZFVRWJNNXNEJQS-UHFFFAOYSA-N
MW340.10 g/mol
LogP3.13
Rot. Bonds3

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

3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid (PubChem CID 114898660) has the molecular formula C11H9BrF3NO3 and a molecular weight of 340.10 g/mol. Its IUPAC name is 3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
PubChem CID114898660
Molecular FormulaC11H9BrF3NO3
Molecular Weight340.10 g/mol
Exact Mass338.97
IUPAC Name3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9BrF3NO3/c1-5(10(18)19)9(17)16-8-3-6(11(13,14)15)2-7(12)4-8/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKeyZFVRWJNNXNEJQS-UHFFFAOYSA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.10
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]propanamide
CID 65490818
(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 65491406
2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylpentanamide
CID 65490224
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 103430139
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-carbamothioylbutanamide
CID 65492016
2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 65489251
N-[3-bromo-5-(trifluoromethyl)phenyl]benzamide
CID 65490452
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103708561
2-[3-bromo-5-(trifluoromethyl)anilino]-N-tert-butylpropanamide
CID 65489625
(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119281005
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloroacetamide
CID 65490995
3-bromo-N-propan-2-yl-5-(trifluoromethyl)aniline
CID 65491386

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid (CID 114898660) is 3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)Nc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid?
The InChIKey is ZFVRWJNNXNEJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF3NO3/c1-5(10(18)19)9(17)16-8-3-6(11(13,14)15)2-7(12)4-8/h2-5H,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid?
3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid has a molecular weight of 340.10 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(trifluoromethyl)anilino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).