2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol

C17H24F2N2O3 — CID 162799424

IUPAC2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol
SMILESOc1ccccc1CNC1COC(CN2CCC(F)(F)CC2)C1O
InChIInChI=1S/C17H24F2N2O3/c18-17(19)5-7-21(8-6-17)10-15-16(23)13(11-24-15)20-9-12-3-1-2-4-14(12)22/h1-4,13,15-16,20,22-23H,5-11H2
InChIKeyCVPMMTGUTIEZQH-UHFFFAOYSA-N
MW342.39 g/mol
LogP1.34
Rot. Bonds5

About 2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol

2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol (PubChem CID 162799424) has the molecular formula C17H24F2N2O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol.

Molecular Properties

Compound Name2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol
PubChem CID162799424
Molecular FormulaC17H24F2N2O3
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol
SMILESOc1ccccc1CNC1COC(CN2CCC(F)(F)CC2)C1O
InChIInChI=1S/C17H24F2N2O3/c18-17(19)5-7-21(8-6-17)10-15-16(23)13(11-24-15)20-9-12-3-1-2-4-14(12)22/h1-4,13,15-16,20,22-23H,5-11H2
InChIKeyCVPMMTGUTIEZQH-UHFFFAOYSA-N
XLogP1.34
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol?
The IUPAC name of 2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol (CID 162799424) is 2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol.
What is the SMILES notation for 2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol?
The canonical SMILES for 2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol is Oc1ccccc1CNC1COC(CN2CCC(F)(F)CC2)C1O.
What is the InChIKey of 2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol?
The InChIKey is CVPMMTGUTIEZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O3/c18-17(19)5-7-21(8-6-17)10-15-16(23)13(11-24-15)20-9-12-3-1-2-4-14(12)22/h1-4,13,15-16,20,22-23H,5-11H2.
What are the key properties of 2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol?
2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol has a molecular weight of 342.39 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluoropiperidin-1-yl)methyl]-4-[(2-hydroxyphenyl)methylamino]oxolan-3-ol is sourced from PubChem (CID 162799424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).