4-(3-fluoro-2-methylanilino)-4-oxobutanoic acid

C11H12FNO3 — CID 977429

IUPAC4-(3-fluoro-2-methylanilino)-4-oxobutanoic acid
SMILESCc1c(F)cccc1NC(=O)CCC(=O)O
InChIInChI=1S/C11H12FNO3/c1-7-8(12)3-2-4-9(7)13-10(14)5-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyUJSIECTWJOZMIT-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.94
Rot. Bonds4

About 4-(3-fluoro-2-methylanilino)-4-oxobutanoic acid

4-(3-fluoro-2-methylanilino)-4-oxobutanoic acid (PubChem CID 977429) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 4-(3-fluoro-2-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-fluoro-2-methylanilino)-4-oxobutanoic acid
PubChem CID977429
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name4-(3-fluoro-2-methylanilino)-4-oxobutanoic acid
SMILESCc1c(F)cccc1NC(=O)CCC(=O)O
InChIInChI=1S/C11H12FNO3/c1-7-8(12)3-2-4-9(7)13-10(14)5-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyUJSIECTWJOZMIT-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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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-methylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(3-fluoro-2-methylanilino)-4-oxobutanoic acid (CID 977429) is 4-(3-fluoro-2-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-fluoro-2-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-fluoro-2-methylanilino)-4-oxobutanoic acid is Cc1c(F)cccc1NC(=O)CCC(=O)O.
What is the InChIKey of 4-(3-fluoro-2-methylanilino)-4-oxobutanoic acid?
The InChIKey is UJSIECTWJOZMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-7-8(12)3-2-4-9(7)13-10(14)5-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 4-(3-fluoro-2-methylanilino)-4-oxobutanoic acid?
4-(3-fluoro-2-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-(3-fluoro-2-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 977429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).