1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol

C12H15F2NO2 — CID 63075653

IUPAC1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol
SMILESOCc1cc(F)c(N2CCC(O)CC2)c(F)c1
InChIInChI=1S/C12H15F2NO2/c13-10-5-8(7-16)6-11(14)12(10)15-3-1-9(17)2-4-15/h5-6,9,16-17H,1-4,7H2
InChIKeyXBASNOOMNIBOMJ-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.42
Rot. Bonds2

About 1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol

1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol (PubChem CID 63075653) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol
PubChem CID63075653
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol
SMILESOCc1cc(F)c(N2CCC(O)CC2)c(F)c1
InChIInChI=1S/C12H15F2NO2/c13-10-5-8(7-16)6-11(14)12(10)15-3-1-9(17)2-4-15/h5-6,9,16-17H,1-4,7H2
InChIKeyXBASNOOMNIBOMJ-UHFFFAOYSA-N
XLogP1.42
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol?
The IUPAC name of 1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol (CID 63075653) is 1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol is OCc1cc(F)c(N2CCC(O)CC2)c(F)c1.
What is the InChIKey of 1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol?
The InChIKey is XBASNOOMNIBOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c13-10-5-8(7-16)6-11(14)12(10)15-3-1-9(17)2-4-15/h5-6,9,16-17H,1-4,7H2.
What are the key properties of 1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol?
1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol has a molecular weight of 243.25 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-4-(hydroxymethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 63075653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).