3-azaniumyl-2,2-difluoropropanoate

C3H5F2NO2 — CID 7019453

IUPAC3-azaniumyl-2,2-difluoropropanoate
SMILES[NH3+]CC(F)(F)C(=O)[O-]
InChIInChI=1S/C3H5F2NO2/c4-3(5,1-6)2(7)8/h1,6H2,(H,7,8)
InChIKeyOEXAUVBPMONLBF-UHFFFAOYSA-N
MW125.07 g/mol
LogP-2.39
Rot. Bonds2

About 3-azaniumyl-2,2-difluoropropanoate

3-azaniumyl-2,2-difluoropropanoate (PubChem CID 7019453) has the molecular formula C3H5F2NO2 and a molecular weight of 125.07 g/mol. Its IUPAC name is 3-azaniumyl-2,2-difluoropropanoate.

Molecular Properties

Compound Name3-azaniumyl-2,2-difluoropropanoate
PubChem CID7019453
Molecular FormulaC3H5F2NO2
Molecular Weight125.07 g/mol
Exact Mass125.03
IUPAC Name3-azaniumyl-2,2-difluoropropanoate
SMILES[NH3+]CC(F)(F)C(=O)[O-]
InChIInChI=1S/C3H5F2NO2/c4-3(5,1-6)2(7)8/h1,6H2,(H,7,8)
InChIKeyOEXAUVBPMONLBF-UHFFFAOYSA-N
XLogP-2.39
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.07
LogP ≤ 5-2.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-azaniumyl-2,2-difluoropropanoate?
The IUPAC name of 3-azaniumyl-2,2-difluoropropanoate (CID 7019453) is 3-azaniumyl-2,2-difluoropropanoate.
What is the SMILES notation for 3-azaniumyl-2,2-difluoropropanoate?
The canonical SMILES for 3-azaniumyl-2,2-difluoropropanoate is [NH3+]CC(F)(F)C(=O)[O-].
What is the InChIKey of 3-azaniumyl-2,2-difluoropropanoate?
The InChIKey is OEXAUVBPMONLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F2NO2/c4-3(5,1-6)2(7)8/h1,6H2,(H,7,8).
What are the key properties of 3-azaniumyl-2,2-difluoropropanoate?
3-azaniumyl-2,2-difluoropropanoate has a molecular weight of 125.07 g/mol, XLogP of -2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaniumyl-2,2-difluoropropanoate is sourced from PubChem (CID 7019453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).