[(3-fluoroazetidin-3-yl)-hydroxymethyl] 2,2,2-trifluoroacetate

C6H7F4NO3 — CID 176824934

IUPAC[(3-fluoroazetidin-3-yl)-hydroxymethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(O)C1(F)CNC1)C(F)(F)F
InChIInChI=1S/C6H7F4NO3/c7-5(1-11-2-5)3(12)14-4(13)6(8,9)10/h3,11-12H,1-2H2
InChIKeyWJFUBRLYHDCRQP-UHFFFAOYSA-N
MW217.12 g/mol
LogP-0.28
Rot. Bonds2

About [(3-fluoroazetidin-3-yl)-hydroxymethyl] 2,2,2-trifluoroacetate

[(3-fluoroazetidin-3-yl)-hydroxymethyl] 2,2,2-trifluoroacetate (PubChem CID 176824934) has the molecular formula C6H7F4NO3 and a molecular weight of 217.12 g/mol. Its IUPAC name is [(3-fluoroazetidin-3-yl)-hydroxymethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3-fluoroazetidin-3-yl)-hydroxymethyl] 2,2,2-trifluoroacetate
PubChem CID176824934
Molecular FormulaC6H7F4NO3
Molecular Weight217.12 g/mol
Exact Mass217.04
IUPAC Name[(3-fluoroazetidin-3-yl)-hydroxymethyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(O)C1(F)CNC1)C(F)(F)F
InChIInChI=1S/C6H7F4NO3/c7-5(1-11-2-5)3(12)14-4(13)6(8,9)10/h3,11-12H,1-2H2
InChIKeyWJFUBRLYHDCRQP-UHFFFAOYSA-N
XLogP-0.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.12
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3-fluoroazetidin-3-yl)-hydroxymethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3-fluoroazetidin-3-yl)-hydroxymethyl] 2,2,2-trifluoroacetate (CID 176824934) is [(3-fluoroazetidin-3-yl)-hydroxymethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3-fluoroazetidin-3-yl)-hydroxymethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3-fluoroazetidin-3-yl)-hydroxymethyl] 2,2,2-trifluoroacetate is O=C(OC(O)C1(F)CNC1)C(F)(F)F.
What is the InChIKey of [(3-fluoroazetidin-3-yl)-hydroxymethyl] 2,2,2-trifluoroacetate?
The InChIKey is WJFUBRLYHDCRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F4NO3/c7-5(1-11-2-5)3(12)14-4(13)6(8,9)10/h3,11-12H,1-2H2.
What are the key properties of [(3-fluoroazetidin-3-yl)-hydroxymethyl] 2,2,2-trifluoroacetate?
[(3-fluoroazetidin-3-yl)-hydroxymethyl] 2,2,2-trifluoroacetate has a molecular weight of 217.12 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-fluoroazetidin-3-yl)-hydroxymethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 176824934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).