3-[ethyl(hydroxy)amino]-2,2-difluoropropanoic acid

C5H9F2NO3 — CID 165466608

IUPAC3-[ethyl(hydroxy)amino]-2,2-difluoropropanoic acid
SMILESCCN(O)CC(F)(F)C(=O)O
InChIInChI=1S/C5H9F2NO3/c1-2-8(11)3-5(6,7)4(9)10/h11H,2-3H2,1H3,(H,9,10)
InChIKeyMVJFLNWBDOGGRA-UHFFFAOYSA-N
MW169.13 g/mol
LogP0.42
Rot. Bonds4

About 3-[ethyl(hydroxy)amino]-2,2-difluoropropanoic acid

3-[ethyl(hydroxy)amino]-2,2-difluoropropanoic acid (PubChem CID 165466608) has the molecular formula C5H9F2NO3 and a molecular weight of 169.13 g/mol. Its IUPAC name is 3-[ethyl(hydroxy)amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[ethyl(hydroxy)amino]-2,2-difluoropropanoic acid
PubChem CID165466608
Molecular FormulaC5H9F2NO3
Molecular Weight169.13 g/mol
Exact Mass169.06
IUPAC Name3-[ethyl(hydroxy)amino]-2,2-difluoropropanoic acid
SMILESCCN(O)CC(F)(F)C(=O)O
InChIInChI=1S/C5H9F2NO3/c1-2-8(11)3-5(6,7)4(9)10/h11H,2-3H2,1H3,(H,9,10)
InChIKeyMVJFLNWBDOGGRA-UHFFFAOYSA-N
XLogP0.42
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.13
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(hydroxy)amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[ethyl(hydroxy)amino]-2,2-difluoropropanoic acid (CID 165466608) is 3-[ethyl(hydroxy)amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[ethyl(hydroxy)amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[ethyl(hydroxy)amino]-2,2-difluoropropanoic acid is CCN(O)CC(F)(F)C(=O)O.
What is the InChIKey of 3-[ethyl(hydroxy)amino]-2,2-difluoropropanoic acid?
The InChIKey is MVJFLNWBDOGGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO3/c1-2-8(11)3-5(6,7)4(9)10/h11H,2-3H2,1H3,(H,9,10).
What are the key properties of 3-[ethyl(hydroxy)amino]-2,2-difluoropropanoic acid?
3-[ethyl(hydroxy)amino]-2,2-difluoropropanoic acid has a molecular weight of 169.13 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(hydroxy)amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 165466608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).