3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid;hydrochloride

C15H18ClFN2O2 — CID 67111165

IUPAC3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid;hydrochloride
SMILESCl.N#CC1(c2cc(F)ccc2CCC(=O)O)CCNCC1
InChIInChI=1S/C15H17FN2O2.ClH/c16-12-3-1-11(2-4-14(19)20)13(9-12)15(10-17)5-7-18-8-6-15;/h1,3,9,18H,2,4-8H2,(H,19,20);1H
InChIKeyUNZYEUFUTXIFCI-UHFFFAOYSA-N
MW312.77 g/mol
LogP2.41
Rot. Bonds4

About 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid;hydrochloride

3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid;hydrochloride (PubChem CID 67111165) has the molecular formula C15H18ClFN2O2 and a molecular weight of 312.77 g/mol. Its IUPAC name is 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid;hydrochloride
PubChem CID67111165
Molecular FormulaC15H18ClFN2O2
Molecular Weight312.77 g/mol
Exact Mass312.10
IUPAC Name3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid;hydrochloride
SMILESCl.N#CC1(c2cc(F)ccc2CCC(=O)O)CCNCC1
InChIInChI=1S/C15H17FN2O2.ClH/c16-12-3-1-11(2-4-14(19)20)13(9-12)15(10-17)5-7-18-8-6-15;/h1,3,9,18H,2,4-8H2,(H,19,20);1H
InChIKeyUNZYEUFUTXIFCI-UHFFFAOYSA-N
XLogP2.41
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.77
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid;hydrochloride (CID 67111165) is 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid;hydrochloride is Cl.N#CC1(c2cc(F)ccc2CCC(=O)O)CCNCC1.
What is the InChIKey of 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid;hydrochloride?
The InChIKey is UNZYEUFUTXIFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2.ClH/c16-12-3-1-11(2-4-14(19)20)13(9-12)15(10-17)5-7-18-8-6-15;/h1,3,9,18H,2,4-8H2,(H,19,20);1H.
What are the key properties of 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid;hydrochloride?
3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid;hydrochloride has a molecular weight of 312.77 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanopiperidin-4-yl)-4-fluorophenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 67111165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).