2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid

C12H15FN2O3 — CID 67106897

IUPAC2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid
SMILESCNC(=O)c1ccc(NC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O3/c1-12(2,11(17)18)15-7-4-5-8(9(13)6-7)10(16)14-3/h4-6,15H,1-3H3,(H,14,16)(H,17,18)
InChIKeyIAAHEGARPMZSTJ-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.46
Rot. Bonds4

About 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid

2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid (PubChem CID 67106897) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid
PubChem CID67106897
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid
SMILESCNC(=O)c1ccc(NC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O3/c1-12(2,11(17)18)15-7-4-5-8(9(13)6-7)10(16)14-3/h4-6,15H,1-3H3,(H,14,16)(H,17,18)
InChIKeyIAAHEGARPMZSTJ-UHFFFAOYSA-N
XLogP1.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid (CID 67106897) is 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid is CNC(=O)c1ccc(NC(C)(C)C(=O)O)cc1F.
What is the InChIKey of 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid?
The InChIKey is IAAHEGARPMZSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-12(2,11(17)18)15-7-4-5-8(9(13)6-7)10(16)14-3/h4-6,15H,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid?
2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 67106897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).