3,3-difluoro-2-hydroxy-4-(methylamino)butanoic acid

C5H9F2NO3 — CID 90860874

IUPAC3,3-difluoro-2-hydroxy-4-(methylamino)butanoic acid
SMILESCNCC(F)(F)C(O)C(=O)O
InChIInChI=1S/C5H9F2NO3/c1-8-2-5(6,7)3(9)4(10)11/h3,8-9H,2H2,1H3,(H,10,11)
InChIKeyKQUUWMCDKIQBFP-UHFFFAOYSA-N
MW169.13 g/mol
LogP-0.71
Rot. Bonds4

About 3,3-difluoro-2-hydroxy-4-(methylamino)butanoic acid

3,3-difluoro-2-hydroxy-4-(methylamino)butanoic acid (PubChem CID 90860874) has the molecular formula C5H9F2NO3 and a molecular weight of 169.13 g/mol. Its IUPAC name is 3,3-difluoro-2-hydroxy-4-(methylamino)butanoic acid.

Molecular Properties

Compound Name3,3-difluoro-2-hydroxy-4-(methylamino)butanoic acid
PubChem CID90860874
Molecular FormulaC5H9F2NO3
Molecular Weight169.13 g/mol
Exact Mass169.06
IUPAC Name3,3-difluoro-2-hydroxy-4-(methylamino)butanoic acid
SMILESCNCC(F)(F)C(O)C(=O)O
InChIInChI=1S/C5H9F2NO3/c1-8-2-5(6,7)3(9)4(10)11/h3,8-9H,2H2,1H3,(H,10,11)
InChIKeyKQUUWMCDKIQBFP-UHFFFAOYSA-N
XLogP-0.71
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.13
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-hydroxy-4-(methylamino)butanoic acid?
The IUPAC name of 3,3-difluoro-2-hydroxy-4-(methylamino)butanoic acid (CID 90860874) is 3,3-difluoro-2-hydroxy-4-(methylamino)butanoic acid.
What is the SMILES notation for 3,3-difluoro-2-hydroxy-4-(methylamino)butanoic acid?
The canonical SMILES for 3,3-difluoro-2-hydroxy-4-(methylamino)butanoic acid is CNCC(F)(F)C(O)C(=O)O.
What is the InChIKey of 3,3-difluoro-2-hydroxy-4-(methylamino)butanoic acid?
The InChIKey is KQUUWMCDKIQBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO3/c1-8-2-5(6,7)3(9)4(10)11/h3,8-9H,2H2,1H3,(H,10,11).
What are the key properties of 3,3-difluoro-2-hydroxy-4-(methylamino)butanoic acid?
3,3-difluoro-2-hydroxy-4-(methylamino)butanoic acid has a molecular weight of 169.13 g/mol, XLogP of -0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-hydroxy-4-(methylamino)butanoic acid is sourced from PubChem (CID 90860874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).