3-amino-3-fluoropropanoic acid

C3H6FNO2 — CID 22311168

IUPAC3-amino-3-fluoropropanoic acid
SMILESNC(F)CC(=O)O
InChIInChI=1S/C3H6FNO2/c4-2(5)1-3(6)7/h2H,1,5H2,(H,6,7)
InChIKeyFTXPZLMYYLMDIR-UHFFFAOYSA-N
MW107.08 g/mol
LogP-0.28
Rot. Bonds2

About 3-amino-3-fluoropropanoic acid

3-amino-3-fluoropropanoic acid (PubChem CID 22311168) has the molecular formula C3H6FNO2 and a molecular weight of 107.08 g/mol. Its IUPAC name is 3-amino-3-fluoropropanoic acid.

Molecular Properties

Compound Name3-amino-3-fluoropropanoic acid
PubChem CID22311168
Molecular FormulaC3H6FNO2
Molecular Weight107.08 g/mol
Exact Mass107.04
IUPAC Name3-amino-3-fluoropropanoic acid
SMILESNC(F)CC(=O)O
InChIInChI=1S/C3H6FNO2/c4-2(5)1-3(6)7/h2H,1,5H2,(H,6,7)
InChIKeyFTXPZLMYYLMDIR-UHFFFAOYSA-N
XLogP-0.28
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.08
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-fluoropropanoic acid?
The IUPAC name of 3-amino-3-fluoropropanoic acid (CID 22311168) is 3-amino-3-fluoropropanoic acid.
What is the SMILES notation for 3-amino-3-fluoropropanoic acid?
The canonical SMILES for 3-amino-3-fluoropropanoic acid is NC(F)CC(=O)O.
What is the InChIKey of 3-amino-3-fluoropropanoic acid?
The InChIKey is FTXPZLMYYLMDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6FNO2/c4-2(5)1-3(6)7/h2H,1,5H2,(H,6,7).
What are the key properties of 3-amino-3-fluoropropanoic acid?
3-amino-3-fluoropropanoic acid has a molecular weight of 107.08 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-fluoropropanoic acid is sourced from PubChem (CID 22311168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).