4-(2,4-difluoroanilino)-3,3-dimethylbutanoic acid

C12H15F2NO2 — CID 115220201

IUPAC4-(2,4-difluoroanilino)-3,3-dimethylbutanoic acid
SMILESCC(C)(CNc1ccc(F)cc1F)CC(=O)O
InChIInChI=1S/C12H15F2NO2/c1-12(2,6-11(16)17)7-15-10-4-3-8(13)5-9(10)14/h3-5,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyLJSCKOQEFGQMCC-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.88
Rot. Bonds5

About 4-(2,4-difluoroanilino)-3,3-dimethylbutanoic acid

4-(2,4-difluoroanilino)-3,3-dimethylbutanoic acid (PubChem CID 115220201) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-3,3-dimethylbutanoic acid
PubChem CID115220201
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name4-(2,4-difluoroanilino)-3,3-dimethylbutanoic acid
SMILESCC(C)(CNc1ccc(F)cc1F)CC(=O)O
InChIInChI=1S/C12H15F2NO2/c1-12(2,6-11(16)17)7-15-10-4-3-8(13)5-9(10)14/h3-5,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyLJSCKOQEFGQMCC-UHFFFAOYSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,4-difluoroanilino)-2,2-dimethylpropan-1-ol
CID 81414588
2-(2,2-dimethylpropylamino)-5-fluorobenzoic acid
CID 63675024
3-amino-4-(2,4-difluoroanilino)butanoic acid
CID 115241465
5-(2-ethoxy-4-fluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 47062060
2-(2,4-difluoroanilino)-N-(2,4-difluorophenyl)acetamide
CID 109011050
5-[[(3R)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 124682768
5-(2,4-difluoroanilino)pentan-2-one
CID 115236220
3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643855
2-(2,4-difluoroanilino)-1-piperidin-1-ylethanone
CID 28582835
ethyl 2-(2,4-difluoroanilino)-2-methylpropanoate
CID 115128672
N'-(2,4-difluorophenyl)-3-hydroxy-3-phenylbutanehydrazide
CID 110026067
5-(6-fluoro-2,3-dihydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 103494270

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoroanilino)-3,3-dimethylbutanoic acid?
The IUPAC name of 4-(2,4-difluoroanilino)-3,3-dimethylbutanoic acid (CID 115220201) is 4-(2,4-difluoroanilino)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-(2,4-difluoroanilino)-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-(2,4-difluoroanilino)-3,3-dimethylbutanoic acid is CC(C)(CNc1ccc(F)cc1F)CC(=O)O.
What is the InChIKey of 4-(2,4-difluoroanilino)-3,3-dimethylbutanoic acid?
The InChIKey is LJSCKOQEFGQMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-12(2,6-11(16)17)7-15-10-4-3-8(13)5-9(10)14/h3-5,15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-(2,4-difluoroanilino)-3,3-dimethylbutanoic acid?
4-(2,4-difluoroanilino)-3,3-dimethylbutanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoroanilino)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 115220201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).