2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid

C11H12F3NO2 — CID 79624686

IUPAC2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid
SMILESCC(C)(CNc1cc(F)c(F)cc1F)C(=O)O
InChIInChI=1S/C11H12F3NO2/c1-11(2,10(16)17)5-15-9-4-7(13)6(12)3-8(9)14/h3-4,15H,5H2,1-2H3,(H,16,17)
InChIKeyMJRHBKOZFLEWDU-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.63
Rot. Bonds4

About 2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid

2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid (PubChem CID 79624686) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid
PubChem CID79624686
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid
SMILESCC(C)(CNc1cc(F)c(F)cc1F)C(=O)O
InChIInChI=1S/C11H12F3NO2/c1-11(2,10(16)17)5-15-9-4-7(13)6(12)3-8(9)14/h3-4,15H,5H2,1-2H3,(H,16,17)
InChIKeyMJRHBKOZFLEWDU-UHFFFAOYSA-N
XLogP2.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.63
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

3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid
CID 115136445
3-(5-bromo-2-fluoroanilino)-2,2-dimethylpropanoic acid
CID 79623525
3-(4-fluoro-2-iodoanilino)-2,2-dimethylpropanoic acid
CID 79768427
2,4-difluoro-5-[(3-hydroxy-2,2-dimethylpropyl)amino]benzoic acid
CID 81410924
3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid
CID 107573955
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
CID 113307936
2,2-dimethyl-3-[2-(trifluoromethyl)anilino]propanoic acid
CID 79629024
(Z)-2-methyl-4-(2,4,5-trifluoroanilino)but-2-enoic acid
CID 103249547
3-(5-chloro-2-fluoroanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643930
2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid
CID 81369137
N,N-dimethyl-2-(2,4,5-trifluoroanilino)acetamide
CID 62815758
3-[2-chloro-4-(trifluoromethyl)anilino]-2,2-dimethylpropanoic acid
CID 79623354

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid (CID 79624686) is 2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid is CC(C)(CNc1cc(F)c(F)cc1F)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid?
The InChIKey is MJRHBKOZFLEWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-11(2,10(16)17)5-15-9-4-7(13)6(12)3-8(9)14/h3-4,15H,5H2,1-2H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid?
2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid has a molecular weight of 247.22 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,4,5-trifluoroanilino)propanoic acid is sourced from PubChem (CID 79624686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).