lithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate

C15H18F3LiN2O2 — CID 58576928

IUPAClithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate
SMILESCC(CN1CCN(c2ccc(C(F)(F)F)cc2)CC1)C(=O)[O-].[Li+]
InChIInChI=1S/C15H19F3N2O2.Li/c1-11(14(21)22)10-19-6-8-20(9-7-19)13-4-2-12(3-5-13)15(16,17)18;/h2-5,11H,6-10H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyKTBHAOSQWTYGAF-UHFFFAOYSA-M
MW322.26 g/mol
LogP-1.78
Rot. Bonds4

About lithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate

lithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate (PubChem CID 58576928) has the molecular formula C15H18F3LiN2O2 and a molecular weight of 322.26 g/mol. Its IUPAC name is lithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namelithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate
PubChem CID58576928
Molecular FormulaC15H18F3LiN2O2
Molecular Weight322.26 g/mol
Exact Mass322.15
IUPAC Namelithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate
SMILESCC(CN1CCN(c2ccc(C(F)(F)F)cc2)CC1)C(=O)[O-].[Li+]
InChIInChI=1S/C15H19F3N2O2.Li/c1-11(14(21)22)10-19-6-8-20(9-7-19)13-4-2-12(3-5-13)15(16,17)18;/h2-5,11H,6-10H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyKTBHAOSQWTYGAF-UHFFFAOYSA-M
XLogP-1.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 5-1.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of lithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate?
The IUPAC name of lithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate (CID 58576928) is lithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate.
What is the SMILES notation for lithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate?
The canonical SMILES for lithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate is CC(CN1CCN(c2ccc(C(F)(F)F)cc2)CC1)C(=O)[O-].[Li+].
What is the InChIKey of lithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate?
The InChIKey is KTBHAOSQWTYGAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19F3N2O2.Li/c1-11(14(21)22)10-19-6-8-20(9-7-19)13-4-2-12(3-5-13)15(16,17)18;/h2-5,11H,6-10H2,1H3,(H,21,22);/q;+1/p-1.
What are the key properties of lithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate?
lithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate has a molecular weight of 322.26 g/mol, XLogP of -1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 58576928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).