3-fluoroazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C6H7F4NO4 — CID 146049448

IUPAC3-fluoroazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1(F)CNC1
InChIInChI=1S/C4H6FNO2.C2HF3O2/c5-4(3(7)8)1-6-2-4;3-2(4,5)1(6)7/h6H,1-2H2,(H,7,8);(H,6,7)
InChIKeyPRGQHYACWUTYSP-UHFFFAOYSA-N
MW233.12 g/mol
LogP0.02
Rot. Bonds1

About 3-fluoroazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid

3-fluoroazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 146049448) has the molecular formula C6H7F4NO4 and a molecular weight of 233.12 g/mol. Its IUPAC name is 3-fluoroazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-fluoroazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID146049448
Molecular FormulaC6H7F4NO4
Molecular Weight233.12 g/mol
Exact Mass233.03
IUPAC Name3-fluoroazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1(F)CNC1
InChIInChI=1S/C4H6FNO2.C2HF3O2/c5-4(3(7)8)1-6-2-4;3-2(4,5)1(6)7/h6H,1-2H2,(H,7,8);(H,6,7)
InChIKeyPRGQHYACWUTYSP-UHFFFAOYSA-N
XLogP0.02
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoroazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-fluoroazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 146049448) is 3-fluoroazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-fluoroazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-fluoroazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1(F)CNC1.
What is the InChIKey of 3-fluoroazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PRGQHYACWUTYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6FNO2.C2HF3O2/c5-4(3(7)8)1-6-2-4;3-2(4,5)1(6)7/h6H,1-2H2,(H,7,8);(H,6,7).
What are the key properties of 3-fluoroazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
3-fluoroazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 233.12 g/mol, XLogP of 0.02, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroazetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146049448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).