3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid

C12H11ClF3NO3 — CID 82813361

IUPAC3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C12H11ClF3NO3/c1-11(2,10(19)20)9(18)17-8-6(12(14,15)16)4-3-5-7(8)13/h3-5H,1-2H3,(H,17,18)(H,19,20)
InChIKeyUXISCMXCPKSMQS-UHFFFAOYSA-N
MW309.67 g/mol
LogP3.41
Rot. Bonds3

About 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid

3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82813361) has the molecular formula C12H11ClF3NO3 and a molecular weight of 309.67 g/mol. Its IUPAC name is 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82813361
Molecular FormulaC12H11ClF3NO3
Molecular Weight309.67 g/mol
Exact Mass309.04
IUPAC Name3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C12H11ClF3NO3/c1-11(2,10(19)20)9(18)17-8-6(12(14,15)16)4-3-5-7(8)13/h3-5H,1-2H3,(H,17,18)(H,19,20)
InChIKeyUXISCMXCPKSMQS-UHFFFAOYSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 53.41
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-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 61266948
N-[2-chloro-6-(trifluoromethyl)phenyl]propanamide
CID 64591639
1-amino-3-[2-chloro-6-(trifluoromethyl)phenyl]urea
CID 43164115
4-[2-chloro-6-(trifluoromethyl)anilino]-4-oxobutanoic acid
CID 43579669
3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropan-1-ol
CID 81414844
N-[2-chloro-6-(trifluoromethyl)phenyl]-4-hydroxypentanamide
CID 79204589
methyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate
CID 79629134
1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine
CID 62379408
(Z)-4-[2-chloro-6-(trifluoromethyl)anilino]-2-ethylbut-2-enoic acid
CID 103230235
N-[2-chloro-6-(trifluoromethyl)phenyl]-4-iodobenzamide
CID 60712444
N-[2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 158004002
3-[2-chloro-6-(trifluoromethyl)anilino]propanamide
CID 43152515

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid (CID 82813361) is 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is UXISCMXCPKSMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO3/c1-11(2,10(19)20)9(18)17-8-6(12(14,15)16)4-3-5-7(8)13/h3-5H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid?
3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 309.67 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82813361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).