3-(2,2-difluorobutanoylamino)propanoic acid

C7H11F2NO3 — CID 88907350

IUPAC3-(2,2-difluorobutanoylamino)propanoic acid
SMILESCCC(F)(F)C(=O)NCCC(=O)O
InChIInChI=1S/C7H11F2NO3/c1-2-7(8,9)6(13)10-4-3-5(11)12/h2-4H2,1H3,(H,10,13)(H,11,12)
InChIKeyLJAQXMTURRUOCF-UHFFFAOYSA-N
MW195.16 g/mol
LogP0.62
Rot. Bonds5

About 3-(2,2-difluorobutanoylamino)propanoic acid

3-(2,2-difluorobutanoylamino)propanoic acid (PubChem CID 88907350) has the molecular formula C7H11F2NO3 and a molecular weight of 195.16 g/mol. Its IUPAC name is 3-(2,2-difluorobutanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,2-difluorobutanoylamino)propanoic acid
PubChem CID88907350
Molecular FormulaC7H11F2NO3
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Name3-(2,2-difluorobutanoylamino)propanoic acid
SMILESCCC(F)(F)C(=O)NCCC(=O)O
InChIInChI=1S/C7H11F2NO3/c1-2-7(8,9)6(13)10-4-3-5(11)12/h2-4H2,1H3,(H,10,13)(H,11,12)
InChIKeyLJAQXMTURRUOCF-UHFFFAOYSA-N
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluorobutanoylamino)propanoic acid?
The IUPAC name of 3-(2,2-difluorobutanoylamino)propanoic acid (CID 88907350) is 3-(2,2-difluorobutanoylamino)propanoic acid.
What is the SMILES notation for 3-(2,2-difluorobutanoylamino)propanoic acid?
The canonical SMILES for 3-(2,2-difluorobutanoylamino)propanoic acid is CCC(F)(F)C(=O)NCCC(=O)O.
What is the InChIKey of 3-(2,2-difluorobutanoylamino)propanoic acid?
The InChIKey is LJAQXMTURRUOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO3/c1-2-7(8,9)6(13)10-4-3-5(11)12/h2-4H2,1H3,(H,10,13)(H,11,12).
What are the key properties of 3-(2,2-difluorobutanoylamino)propanoic acid?
3-(2,2-difluorobutanoylamino)propanoic acid has a molecular weight of 195.16 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluorobutanoylamino)propanoic acid is sourced from PubChem (CID 88907350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).