2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid

C12H14FNO3 — CID 58083478

IUPAC2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid
SMILESCC(=O)c1ccc(NC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C12H14FNO3/c1-7(15)9-5-4-8(6-10(9)13)14-12(2,3)11(16)17/h4-6,14H,1-3H3,(H,16,17)
InChIKeyFFKFTPZCVRBJJV-UHFFFAOYSA-N
MW239.25 g/mol
LogP2.30
Rot. Bonds4

About 2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid

2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid (PubChem CID 58083478) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid
PubChem CID58083478
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid
SMILESCC(=O)c1ccc(NC(C)(C)C(=O)O)cc1F
InChIInChI=1S/C12H14FNO3/c1-7(15)9-5-4-8(6-10(9)13)14-12(2,3)11(16)17/h4-6,14H,1-3H3,(H,16,17)
InChIKeyFFKFTPZCVRBJJV-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid (CID 58083478) is 2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid is CC(=O)c1ccc(NC(C)(C)C(=O)O)cc1F.
What is the InChIKey of 2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid?
The InChIKey is FFKFTPZCVRBJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-7(15)9-5-4-8(6-10(9)13)14-12(2,3)11(16)17/h4-6,14H,1-3H3,(H,16,17).
What are the key properties of 2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid?
2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid has a molecular weight of 239.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3-fluoroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 58083478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).