3-benzylazetidin-1-ium;2,2,2-trifluoroacetate

C12H14F3NO2 — CID 118903319

IUPAC3-benzylazetidin-1-ium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc(CC2C[NH2+]C2)cc1
InChIInChI=1S/C10H13N.C2HF3O2/c1-2-4-9(5-3-1)6-10-7-11-8-10;3-2(4,5)1(6)7/h1-5,10-11H,6-8H2;(H,6,7)
InChIKeyHQTIKFOPBPYTEB-UHFFFAOYSA-N
MW261.24 g/mol
LogP-0.28
Rot. Bonds2

About 3-benzylazetidin-1-ium;2,2,2-trifluoroacetate

3-benzylazetidin-1-ium;2,2,2-trifluoroacetate (PubChem CID 118903319) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-benzylazetidin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-benzylazetidin-1-ium;2,2,2-trifluoroacetate
PubChem CID118903319
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name3-benzylazetidin-1-ium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.c1ccc(CC2C[NH2+]C2)cc1
InChIInChI=1S/C10H13N.C2HF3O2/c1-2-4-9(5-3-1)6-10-7-11-8-10;3-2(4,5)1(6)7/h1-5,10-11H,6-8H2;(H,6,7)
InChIKeyHQTIKFOPBPYTEB-UHFFFAOYSA-N
XLogP-0.28
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzylazetidin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 3-benzylazetidin-1-ium;2,2,2-trifluoroacetate (CID 118903319) is 3-benzylazetidin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-benzylazetidin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-benzylazetidin-1-ium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.c1ccc(CC2C[NH2+]C2)cc1.
What is the InChIKey of 3-benzylazetidin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is HQTIKFOPBPYTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N.C2HF3O2/c1-2-4-9(5-3-1)6-10-7-11-8-10;3-2(4,5)1(6)7/h1-5,10-11H,6-8H2;(H,6,7).
What are the key properties of 3-benzylazetidin-1-ium;2,2,2-trifluoroacetate?
3-benzylazetidin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 261.24 g/mol, XLogP of -0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylazetidin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118903319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).