3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid

C6H9F3N2O2 — CID 132594082

IUPAC3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid
SMILESO=C(O)C1(NCC(F)(F)F)CNC1
InChIInChI=1S/C6H9F3N2O2/c7-6(8,9)3-11-5(4(12)13)1-10-2-5/h10-11H,1-3H2,(H,12,13)
InChIKeyDULDCCPIWABZJG-UHFFFAOYSA-N
MW198.14 g/mol
LogP-0.44
Rot. Bonds3

About 3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid

3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid (PubChem CID 132594082) has the molecular formula C6H9F3N2O2 and a molecular weight of 198.14 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid
PubChem CID132594082
Molecular FormulaC6H9F3N2O2
Molecular Weight198.14 g/mol
Exact Mass198.06
IUPAC Name3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid
SMILESO=C(O)C1(NCC(F)(F)F)CNC1
InChIInChI=1S/C6H9F3N2O2/c7-6(8,9)3-11-5(4(12)13)1-10-2-5/h10-11H,1-3H2,(H,12,13)
InChIKeyDULDCCPIWABZJG-UHFFFAOYSA-N
XLogP-0.44
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid?
The IUPAC name of 3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid (CID 132594082) is 3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid?
The canonical SMILES for 3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid is O=C(O)C1(NCC(F)(F)F)CNC1.
What is the InChIKey of 3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid?
The InChIKey is DULDCCPIWABZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O2/c7-6(8,9)3-11-5(4(12)13)1-10-2-5/h10-11H,1-3H2,(H,12,13).
What are the key properties of 3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid?
3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid has a molecular weight of 198.14 g/mol, XLogP of -0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid is sourced from PubChem (CID 132594082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).