3-acetamido-4,4-difluorobutanoic acid

C6H9F2NO3 — CID 20508351

IUPAC3-acetamido-4,4-difluorobutanoic acid
SMILESCC(=O)NC(CC(=O)O)C(F)F
InChIInChI=1S/C6H9F2NO3/c1-3(10)9-4(6(7)8)2-5(11)12/h4,6H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyMAGMUORXJXDXBQ-UHFFFAOYSA-N
MW181.14 g/mol
LogP0.23
Rot. Bonds4

About 3-acetamido-4,4-difluorobutanoic acid

3-acetamido-4,4-difluorobutanoic acid (PubChem CID 20508351) has the molecular formula C6H9F2NO3 and a molecular weight of 181.14 g/mol. Its IUPAC name is 3-acetamido-4,4-difluorobutanoic acid.

Molecular Properties

Compound Name3-acetamido-4,4-difluorobutanoic acid
PubChem CID20508351
Molecular FormulaC6H9F2NO3
Molecular Weight181.14 g/mol
Exact Mass181.06
IUPAC Name3-acetamido-4,4-difluorobutanoic acid
SMILESCC(=O)NC(CC(=O)O)C(F)F
InChIInChI=1S/C6H9F2NO3/c1-3(10)9-4(6(7)8)2-5(11)12/h4,6H,2H2,1H3,(H,9,10)(H,11,12)
InChIKeyMAGMUORXJXDXBQ-UHFFFAOYSA-N
XLogP0.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.14
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4,4-difluorobutanoic acid?
The IUPAC name of 3-acetamido-4,4-difluorobutanoic acid (CID 20508351) is 3-acetamido-4,4-difluorobutanoic acid.
What is the SMILES notation for 3-acetamido-4,4-difluorobutanoic acid?
The canonical SMILES for 3-acetamido-4,4-difluorobutanoic acid is CC(=O)NC(CC(=O)O)C(F)F.
What is the InChIKey of 3-acetamido-4,4-difluorobutanoic acid?
The InChIKey is MAGMUORXJXDXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO3/c1-3(10)9-4(6(7)8)2-5(11)12/h4,6H,2H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 3-acetamido-4,4-difluorobutanoic acid?
3-acetamido-4,4-difluorobutanoic acid has a molecular weight of 181.14 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4,4-difluorobutanoic acid is sourced from PubChem (CID 20508351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).