1,2,3,3-tetrafluoroazetidine-2-carboxylic acid

C4H3F4NO2 — CID 153409242

IUPAC1,2,3,3-tetrafluoroazetidine-2-carboxylic acid
SMILESO=C(O)C1(F)N(F)CC1(F)F
InChIInChI=1S/C4H3F4NO2/c5-3(6)1-9(8)4(3,7)2(10)11/h1H2,(H,10,11)
InChIKeyQKAJGEOHSJHQLQ-UHFFFAOYSA-N
MW173.06 g/mol
LogP0.57
Rot. Bonds1

About 1,2,3,3-tetrafluoroazetidine-2-carboxylic acid

1,2,3,3-tetrafluoroazetidine-2-carboxylic acid (PubChem CID 153409242) has the molecular formula C4H3F4NO2 and a molecular weight of 173.06 g/mol. Its IUPAC name is 1,2,3,3-tetrafluoroazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1,2,3,3-tetrafluoroazetidine-2-carboxylic acid
PubChem CID153409242
Molecular FormulaC4H3F4NO2
Molecular Weight173.06 g/mol
Exact Mass173.01
IUPAC Name1,2,3,3-tetrafluoroazetidine-2-carboxylic acid
SMILESO=C(O)C1(F)N(F)CC1(F)F
InChIInChI=1S/C4H3F4NO2/c5-3(6)1-9(8)4(3,7)2(10)11/h1H2,(H,10,11)
InChIKeyQKAJGEOHSJHQLQ-UHFFFAOYSA-N
XLogP0.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.06
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3-tetrafluoroazetidine-2-carboxylic acid?
The IUPAC name of 1,2,3,3-tetrafluoroazetidine-2-carboxylic acid (CID 153409242) is 1,2,3,3-tetrafluoroazetidine-2-carboxylic acid.
What is the SMILES notation for 1,2,3,3-tetrafluoroazetidine-2-carboxylic acid?
The canonical SMILES for 1,2,3,3-tetrafluoroazetidine-2-carboxylic acid is O=C(O)C1(F)N(F)CC1(F)F.
What is the InChIKey of 1,2,3,3-tetrafluoroazetidine-2-carboxylic acid?
The InChIKey is QKAJGEOHSJHQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F4NO2/c5-3(6)1-9(8)4(3,7)2(10)11/h1H2,(H,10,11).
What are the key properties of 1,2,3,3-tetrafluoroazetidine-2-carboxylic acid?
1,2,3,3-tetrafluoroazetidine-2-carboxylic acid has a molecular weight of 173.06 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3-tetrafluoroazetidine-2-carboxylic acid is sourced from PubChem (CID 153409242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).