lithium 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]azetidine-2-carboxylate

C11H16F3LiN2O2 — CID 86692769

IUPAClithium 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]azetidine-2-carboxylate
SMILESO=C([O-])C1CCN1C1CCN(CC(F)(F)F)CC1.[Li+]
InChIInChI=1S/C11H17F3N2O2.Li/c12-11(13,14)7-15-4-1-8(2-5-15)16-6-3-9(16)10(17)18;/h8-9H,1-7H2,(H,17,18);/q;+1/p-1
InChIKeyYJTINPIMLPYIIO-UHFFFAOYSA-M
MW272.20 g/mol
LogP-3.16
Rot. Bonds3

About lithium 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]azetidine-2-carboxylate

lithium 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]azetidine-2-carboxylate (PubChem CID 86692769) has the molecular formula C11H16F3LiN2O2 and a molecular weight of 272.20 g/mol. Its IUPAC name is lithium 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]azetidine-2-carboxylate.

Molecular Properties

Compound Namelithium 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]azetidine-2-carboxylate
PubChem CID86692769
Molecular FormulaC11H16F3LiN2O2
Molecular Weight272.20 g/mol
Exact Mass272.13
IUPAC Namelithium 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]azetidine-2-carboxylate
SMILESO=C([O-])C1CCN1C1CCN(CC(F)(F)F)CC1.[Li+]
InChIInChI=1S/C11H17F3N2O2.Li/c12-11(13,14)7-15-4-1-8(2-5-15)16-6-3-9(16)10(17)18;/h8-9H,1-7H2,(H,17,18);/q;+1/p-1
InChIKeyYJTINPIMLPYIIO-UHFFFAOYSA-M
XLogP-3.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 5-3.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of lithium 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]azetidine-2-carboxylate?
The IUPAC name of lithium 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]azetidine-2-carboxylate (CID 86692769) is lithium 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]azetidine-2-carboxylate.
What is the SMILES notation for lithium 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]azetidine-2-carboxylate?
The canonical SMILES for lithium 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]azetidine-2-carboxylate is O=C([O-])C1CCN1C1CCN(CC(F)(F)F)CC1.[Li+].
What is the InChIKey of lithium 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]azetidine-2-carboxylate?
The InChIKey is YJTINPIMLPYIIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17F3N2O2.Li/c12-11(13,14)7-15-4-1-8(2-5-15)16-6-3-9(16)10(17)18;/h8-9H,1-7H2,(H,17,18);/q;+1/p-1.
What are the key properties of lithium 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]azetidine-2-carboxylate?
lithium 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]azetidine-2-carboxylate has a molecular weight of 272.20 g/mol, XLogP of -3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]azetidine-2-carboxylate is sourced from PubChem (CID 86692769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).