4-fluoro-2-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenol

C17H20FN3O — CID 58180826

IUPAC4-fluoro-2-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenol
SMILESCC(c1cc(F)ccc1O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H20FN3O/c1-13(15-12-14(18)5-6-16(15)22)20-8-10-21(11-9-20)17-4-2-3-7-19-17/h2-7,12-13,22H,8-11H2,1H3
InChIKeyKZPARINVLGSGII-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.81
Rot. Bonds3

About 4-fluoro-2-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenol

4-fluoro-2-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenol (PubChem CID 58180826) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-fluoro-2-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenol
PubChem CID58180826
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name4-fluoro-2-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenol
SMILESCC(c1cc(F)ccc1O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C17H20FN3O/c1-13(15-12-14(18)5-6-16(15)22)20-8-10-21(11-9-20)17-4-2-3-7-19-17/h2-7,12-13,22H,8-11H2,1H3
InChIKeyKZPARINVLGSGII-UHFFFAOYSA-N
XLogP2.81
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenol?
The IUPAC name of 4-fluoro-2-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenol (CID 58180826) is 4-fluoro-2-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenol.
What is the SMILES notation for 4-fluoro-2-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenol?
The canonical SMILES for 4-fluoro-2-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenol is CC(c1cc(F)ccc1O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-fluoro-2-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenol?
The InChIKey is KZPARINVLGSGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-13(15-12-14(18)5-6-16(15)22)20-8-10-21(11-9-20)17-4-2-3-7-19-17/h2-7,12-13,22H,8-11H2,1H3.
What are the key properties of 4-fluoro-2-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenol?
4-fluoro-2-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenol has a molecular weight of 301.37 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[1-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenol is sourced from PubChem (CID 58180826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).