4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid

C11H12FNO3 — CID 43396222

IUPAC4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CCC(=O)O)c(F)c1
InChIInChI=1S/C11H12FNO3/c1-7-2-3-9(8(12)6-7)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyVTZGHZLTKFSIDF-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.94
Rot. Bonds4

About 4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid

4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid (PubChem CID 43396222) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid
PubChem CID43396222
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)CCC(=O)O)c(F)c1
InChIInChI=1S/C11H12FNO3/c1-7-2-3-9(8(12)6-7)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyVTZGHZLTKFSIDF-UHFFFAOYSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid
CID 6470807
N-(2-fluoro-4-methylphenyl)propanamide
CID 60628124
4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
CID 54867962
2-chloro-N-(2-fluoro-4-methylphenyl)acetamide
CID 2497550
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
4-(2-fluoroanilino)-4-oxobutanoic acid
CID 573893
N-(2-fluoro-4-methylphenyl)-3-(4-fluorophenoxy)propanamide
CID 31893094
3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 61200310
3-(2-aminophenyl)-N-(2-fluoro-4-methylphenyl)propanamide
CID 43309199
4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
CID 731480
2-azido-N-(2-fluoro-4-methylphenyl)acetamide
CID 112708251
N-(2,4-dimethylphenyl)-2-(2-fluoro-4-methylanilino)acetamide
CID 9100979

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid (CID 43396222) is 4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid is Cc1ccc(NC(=O)CCC(=O)O)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid?
The InChIKey is VTZGHZLTKFSIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-7-2-3-9(8(12)6-7)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid?
4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid has a molecular weight of 225.22 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 43396222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).