2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid

C12H11F4NO3 — CID 107641460

IUPAC2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid
SMILESCC(C)(CC(=O)Nc1c(F)c(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C12H11F4NO3/c1-12(2,11(19)20)4-7(18)17-10-8(15)5(13)3-6(14)9(10)16/h3H,4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyDMJRNYVWFWYSHR-UHFFFAOYSA-N
MW293.22 g/mol
LogP2.68
Rot. Bonds4

About 2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid

2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid (PubChem CID 107641460) has the molecular formula C12H11F4NO3 and a molecular weight of 293.22 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid
PubChem CID107641460
Molecular FormulaC12H11F4NO3
Molecular Weight293.22 g/mol
Exact Mass293.07
IUPAC Name2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid
SMILESCC(C)(CC(=O)Nc1c(F)c(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C12H11F4NO3/c1-12(2,11(19)20)4-7(18)17-10-8(15)5(13)3-6(14)9(10)16/h3H,4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyDMJRNYVWFWYSHR-UHFFFAOYSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-6-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 103740790
4-(2-bromo-6-chloro-4-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 107609248
4-(4-bromo-2,6-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302251
4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302137
2-ethoxy-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 107646149
2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid
CID 107642257
(2R)-2-amino-3,3-dimethyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
CID 107641656
4-(3-hydroxy-4-methylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 107699577
2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid
CID 81369137
2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid
CID 79624686
4-(2,6-difluoroanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 43529777
4-(2-ethylanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65297764

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid (CID 107641460) is 2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid is CC(C)(CC(=O)Nc1c(F)c(F)cc(F)c1F)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid?
The InChIKey is DMJRNYVWFWYSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO3/c1-12(2,11(19)20)4-7(18)17-10-8(15)5(13)3-6(14)9(10)16/h3H,4H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid?
2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid has a molecular weight of 293.22 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid is sourced from PubChem (CID 107641460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).