2-(azetidin-3-yl)pyridine;bis(2,2,2-trifluoroacetic acid)

C12H12F6N2O4 — CID 134691091

IUPAC2-(azetidin-3-yl)pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(C2CNC2)nc1
InChIInChI=1S/C8H10N2.2C2HF3O2/c1-2-4-10-8(3-1)7-5-9-6-7;2*3-2(4,5)1(6)7/h1-4,7,9H,5-6H2;2*(H,6,7)
InChIKeySLMRZMXJLHTXCU-UHFFFAOYSA-N
MW362.23 g/mol
LogP2.04
Rot. Bonds1

About 2-(azetidin-3-yl)pyridine;bis(2,2,2-trifluoroacetic acid)

2-(azetidin-3-yl)pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 134691091) has the molecular formula C12H12F6N2O4 and a molecular weight of 362.23 g/mol. Its IUPAC name is 2-(azetidin-3-yl)pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(azetidin-3-yl)pyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID134691091
Molecular FormulaC12H12F6N2O4
Molecular Weight362.23 g/mol
Exact Mass362.07
IUPAC Name2-(azetidin-3-yl)pyridine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(C2CNC2)nc1
InChIInChI=1S/C8H10N2.2C2HF3O2/c1-2-4-10-8(3-1)7-5-9-6-7;2*3-2(4,5)1(6)7/h1-4,7,9H,5-6H2;2*(H,6,7)
InChIKeySLMRZMXJLHTXCU-UHFFFAOYSA-N
XLogP2.04
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)pyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(azetidin-3-yl)pyridine;bis(2,2,2-trifluoroacetic acid) (CID 134691091) is 2-(azetidin-3-yl)pyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(azetidin-3-yl)pyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(azetidin-3-yl)pyridine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(C2CNC2)nc1.
What is the InChIKey of 2-(azetidin-3-yl)pyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SLMRZMXJLHTXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2.2C2HF3O2/c1-2-4-10-8(3-1)7-5-9-6-7;2*3-2(4,5)1(6)7/h1-4,7,9H,5-6H2;2*(H,6,7).
What are the key properties of 2-(azetidin-3-yl)pyridine;bis(2,2,2-trifluoroacetic acid)?
2-(azetidin-3-yl)pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 362.23 g/mol, XLogP of 2.04, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 134691091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).