[azetidin-3-yl(methyl)amino] 2,2,2-trifluoroacetate

C6H9F3N2O2 — CID 146314181

IUPAC[azetidin-3-yl(methyl)amino] 2,2,2-trifluoroacetate
SMILESCN(OC(=O)C(F)(F)F)C1CNC1
InChIInChI=1S/C6H9F3N2O2/c1-11(4-2-10-3-4)13-5(12)6(7,8)9/h4,10H,2-3H2,1H3
InChIKeyMCVOZMCXEQHXHF-UHFFFAOYSA-N
MW198.14 g/mol
LogP-0.09
Rot. Bonds2

About [azetidin-3-yl(methyl)amino] 2,2,2-trifluoroacetate

[azetidin-3-yl(methyl)amino] 2,2,2-trifluoroacetate (PubChem CID 146314181) has the molecular formula C6H9F3N2O2 and a molecular weight of 198.14 g/mol. Its IUPAC name is [azetidin-3-yl(methyl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[azetidin-3-yl(methyl)amino] 2,2,2-trifluoroacetate
PubChem CID146314181
Molecular FormulaC6H9F3N2O2
Molecular Weight198.14 g/mol
Exact Mass198.06
IUPAC Name[azetidin-3-yl(methyl)amino] 2,2,2-trifluoroacetate
SMILESCN(OC(=O)C(F)(F)F)C1CNC1
InChIInChI=1S/C6H9F3N2O2/c1-11(4-2-10-3-4)13-5(12)6(7,8)9/h4,10H,2-3H2,1H3
InChIKeyMCVOZMCXEQHXHF-UHFFFAOYSA-N
XLogP-0.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [azetidin-3-yl(methyl)amino] 2,2,2-trifluoroacetate?
The IUPAC name of [azetidin-3-yl(methyl)amino] 2,2,2-trifluoroacetate (CID 146314181) is [azetidin-3-yl(methyl)amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [azetidin-3-yl(methyl)amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [azetidin-3-yl(methyl)amino] 2,2,2-trifluoroacetate is CN(OC(=O)C(F)(F)F)C1CNC1.
What is the InChIKey of [azetidin-3-yl(methyl)amino] 2,2,2-trifluoroacetate?
The InChIKey is MCVOZMCXEQHXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2O2/c1-11(4-2-10-3-4)13-5(12)6(7,8)9/h4,10H,2-3H2,1H3.
What are the key properties of [azetidin-3-yl(methyl)amino] 2,2,2-trifluoroacetate?
[azetidin-3-yl(methyl)amino] 2,2,2-trifluoroacetate has a molecular weight of 198.14 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [azetidin-3-yl(methyl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146314181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).