3,3-difluoroazetidine-2-carboxylic acid

C4H5F2NO2 — CID 131173323

IUPAC3,3-difluoroazetidine-2-carboxylic acid
SMILESO=C(O)C1NCC1(F)F
InChIInChI=1S/C4H5F2NO2/c5-4(6)1-7-2(4)3(8)9/h2,7H,1H2,(H,8,9)
InChIKeyARLOMWKYOLAWEN-UHFFFAOYSA-N
MW137.09 g/mol
LogP-0.32
Rot. Bonds1

About 3,3-difluoroazetidine-2-carboxylic acid

3,3-difluoroazetidine-2-carboxylic acid (PubChem CID 131173323) has the molecular formula C4H5F2NO2 and a molecular weight of 137.09 g/mol. Its IUPAC name is 3,3-difluoroazetidine-2-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoroazetidine-2-carboxylic acid
PubChem CID131173323
Molecular FormulaC4H5F2NO2
Molecular Weight137.09 g/mol
Exact Mass137.03
IUPAC Name3,3-difluoroazetidine-2-carboxylic acid
SMILESO=C(O)C1NCC1(F)F
InChIInChI=1S/C4H5F2NO2/c5-4(6)1-7-2(4)3(8)9/h2,7H,1H2,(H,8,9)
InChIKeyARLOMWKYOLAWEN-UHFFFAOYSA-N
XLogP-0.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.09
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroazetidine-2-carboxylic acid?
The IUPAC name of 3,3-difluoroazetidine-2-carboxylic acid (CID 131173323) is 3,3-difluoroazetidine-2-carboxylic acid.
What is the SMILES notation for 3,3-difluoroazetidine-2-carboxylic acid?
The canonical SMILES for 3,3-difluoroazetidine-2-carboxylic acid is O=C(O)C1NCC1(F)F.
What is the InChIKey of 3,3-difluoroazetidine-2-carboxylic acid?
The InChIKey is ARLOMWKYOLAWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2NO2/c5-4(6)1-7-2(4)3(8)9/h2,7H,1H2,(H,8,9).
What are the key properties of 3,3-difluoroazetidine-2-carboxylic acid?
3,3-difluoroazetidine-2-carboxylic acid has a molecular weight of 137.09 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoroazetidine-2-carboxylic acid is sourced from PubChem (CID 131173323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).