4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid

C11H12FNO3 — CID 6470807

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

About 4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid

4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid (PubChem CID 6470807) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid
PubChem CID6470807
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(F)c(NC(=O)CCC(=O)O)c1
InChIInChI=1S/C11H12FNO3/c1-7-2-3-8(12)9(6-7)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyCHWRAGGSWHBHFW-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-4-methylanilino)-4-oxobutanoic acid
CID 43396222
N-(2-fluoro-5-methylphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 26664203
3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61195941
N-(2-fluoro-5-methylphenyl)-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 17449540
4-(2-fluoroanilino)-4-oxobutanoic acid
CID 573893
4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 43329846
N-(2-fluoro-5-methylphenyl)-2-(4-hydroxyphenyl)acetamide
CID 78838557
(3Z)-3-amino-N-(2-fluoro-5-methylphenyl)-3-hydroxyiminopropanamide
CID 43156189
4-(2-methoxycarbonyl-4-methylanilino)-4-oxobutanoic acid
CID 54867962
N-[3-(dimethylamino)-2,2-dimethylpropyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
CID 46995000
N-(2-fluoro-5-methylphenyl)-3-(3-methylphenoxy)propanamide
CID 808300
4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
CID 731480

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid (CID 6470807) is 4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid is Cc1ccc(F)c(NC(=O)CCC(=O)O)c1.
What is the InChIKey of 4-(2-fluoro-5-methylanilino)-4-oxobutanoic acid?
The InChIKey is CHWRAGGSWHBHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-7-2-3-8(12)9(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-5-methylanilino)-4-oxobutanoic acid?
4-(2-fluoro-5-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-5-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 6470807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).