1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid

C6H6F3NO3 — CID 10313535

IUPAC1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid
SMILESO=C(O)C1CCN1C(=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO3/c7-6(8,9)5(13)10-2-1-3(10)4(11)12/h3H,1-2H2,(H,11,12)
InChIKeyWXLABTHHHSXWLD-UHFFFAOYSA-N
MW197.11 g/mol
LogP0.23
Rot. Bonds1

About 1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid

1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid (PubChem CID 10313535) has the molecular formula C6H6F3NO3 and a molecular weight of 197.11 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid
PubChem CID10313535
Molecular FormulaC6H6F3NO3
Molecular Weight197.11 g/mol
Exact Mass197.03
IUPAC Name1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid
SMILESO=C(O)C1CCN1C(=O)C(F)(F)F
InChIInChI=1S/C6H6F3NO3/c7-6(8,9)5(13)10-2-1-3(10)4(11)12/h3H,1-2H2,(H,11,12)
InChIKeyWXLABTHHHSXWLD-UHFFFAOYSA-N
XLogP0.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.11
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid?
The IUPAC name of 1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid (CID 10313535) is 1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid?
The canonical SMILES for 1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid is O=C(O)C1CCN1C(=O)C(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid?
The InChIKey is WXLABTHHHSXWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3NO3/c7-6(8,9)5(13)10-2-1-3(10)4(11)12/h3H,1-2H2,(H,11,12).
What are the key properties of 1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid?
1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid has a molecular weight of 197.11 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 10313535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).