1-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-2-ol

C13H20FN3O — CID 171999652

IUPAC1-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(c2cccc(F)n2)C(C)C1
InChIInChI=1S/C13H20FN3O/c1-10-8-16(9-11(2)18)6-7-17(10)13-5-3-4-12(14)15-13/h3-5,10-11,18H,6-9H2,1-2H3
InChIKeyTTWZKLJMDUUQBK-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.11
Rot. Bonds3

About 1-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-2-ol

1-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-2-ol (PubChem CID 171999652) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-2-ol
PubChem CID171999652
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name1-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-2-ol
SMILESCC(O)CN1CCN(c2cccc(F)n2)C(C)C1
InChIInChI=1S/C13H20FN3O/c1-10-8-16(9-11(2)18)6-7-17(10)13-5-3-4-12(14)15-13/h3-5,10-11,18H,6-9H2,1-2H3
InChIKeyTTWZKLJMDUUQBK-UHFFFAOYSA-N
XLogP1.11
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-2-ol (CID 171999652) is 1-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-2-ol is CC(O)CN1CCN(c2cccc(F)n2)C(C)C1.
What is the InChIKey of 1-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-2-ol?
The InChIKey is TTWZKLJMDUUQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-10-8-16(9-11(2)18)6-7-17(10)13-5-3-4-12(14)15-13/h3-5,10-11,18H,6-9H2,1-2H3.
What are the key properties of 1-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-2-ol?
1-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-2-ol has a molecular weight of 253.32 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]propan-2-ol is sourced from PubChem (CID 171999652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).