lithium 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate

C15H17F3LiNO2 — CID 58576884

IUPAClithium 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate
SMILESO=C([O-])CCN1CCC(c2ccc(C(F)(F)F)cc2)CC1.[Li+]
InChIInChI=1S/C15H18F3NO2.Li/c16-15(17,18)13-3-1-11(2-4-13)12-5-8-19(9-6-12)10-7-14(20)21;/h1-4,12H,5-10H2,(H,20,21);/q;+1/p-1
InChIKeyJYPPINSPZZYBJD-UHFFFAOYSA-M
MW307.24 g/mol
LogP-0.97
Rot. Bonds4

About lithium 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate

lithium 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate (PubChem CID 58576884) has the molecular formula C15H17F3LiNO2 and a molecular weight of 307.24 g/mol. Its IUPAC name is lithium 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Namelithium 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate
PubChem CID58576884
Molecular FormulaC15H17F3LiNO2
Molecular Weight307.24 g/mol
Exact Mass307.14
IUPAC Namelithium 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate
SMILESO=C([O-])CCN1CCC(c2ccc(C(F)(F)F)cc2)CC1.[Li+]
InChIInChI=1S/C15H18F3NO2.Li/c16-15(17,18)13-3-1-11(2-4-13)12-5-8-19(9-6-12)10-7-14(20)21;/h1-4,12H,5-10H2,(H,20,21);/q;+1/p-1
InChIKeyJYPPINSPZZYBJD-UHFFFAOYSA-M
XLogP-0.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 5-0.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of lithium 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate?
The IUPAC name of lithium 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate (CID 58576884) is lithium 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate.
What is the SMILES notation for lithium 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate?
The canonical SMILES for lithium 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate is O=C([O-])CCN1CCC(c2ccc(C(F)(F)F)cc2)CC1.[Li+].
What is the InChIKey of lithium 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate?
The InChIKey is JYPPINSPZZYBJD-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18F3NO2.Li/c16-15(17,18)13-3-1-11(2-4-13)12-5-8-19(9-6-12)10-7-14(20)21;/h1-4,12H,5-10H2,(H,20,21);/q;+1/p-1.
What are the key properties of lithium 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate?
lithium 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate has a molecular weight of 307.24 g/mol, XLogP of -0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 58576884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).