2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol

C13H18ClIN2O — CID 167426940

IUPAC2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol
SMILESCC(C)(O)C1CCN(c2cc(Cl)ncc2I)CC1
InChIInChI=1S/C13H18ClIN2O/c1-13(2,18)9-3-5-17(6-4-9)11-7-12(14)16-8-10(11)15/h7-9,18H,3-6H2,1-2H3
InChIKeyXCFLHSWBARHAHH-UHFFFAOYSA-N
MW380.66 g/mol
LogP3.33
Rot. Bonds2

About 2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol

2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol (PubChem CID 167426940) has the molecular formula C13H18ClIN2O and a molecular weight of 380.66 g/mol. Its IUPAC name is 2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol
PubChem CID167426940
Molecular FormulaC13H18ClIN2O
Molecular Weight380.66 g/mol
Exact Mass380.02
IUPAC Name2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol
SMILESCC(C)(O)C1CCN(c2cc(Cl)ncc2I)CC1
InChIInChI=1S/C13H18ClIN2O/c1-13(2,18)9-3-5-17(6-4-9)11-7-12(14)16-8-10(11)15/h7-9,18H,3-6H2,1-2H3
InChIKeyXCFLHSWBARHAHH-UHFFFAOYSA-N
XLogP3.33
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.66
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol?
The IUPAC name of 2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol (CID 167426940) is 2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol is CC(C)(O)C1CCN(c2cc(Cl)ncc2I)CC1.
What is the InChIKey of 2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol?
The InChIKey is XCFLHSWBARHAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClIN2O/c1-13(2,18)9-3-5-17(6-4-9)11-7-12(14)16-8-10(11)15/h7-9,18H,3-6H2,1-2H3.
What are the key properties of 2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol?
2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol has a molecular weight of 380.66 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chloro-5-iodo-4-pyridinyl)piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 167426940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).