1-[2-(2,6-difluoro-3-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol

C17H25F2NO2 — CID 157039487

IUPAC1-[2-(2,6-difluoro-3-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESCC(C)c1ccc(F)c(CCN2CCC(O)CC2CO)c1F
InChIInChI=1S/C17H25F2NO2/c1-11(2)14-3-4-16(18)15(17(14)19)6-8-20-7-5-13(22)9-12(20)10-21/h3-4,11-13,21-22H,5-10H2,1-2H3
InChIKeyOEDCKNRCXALDEE-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.45
Rot. Bonds5

About 1-[2-(2,6-difluoro-3-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol

1-[2-(2,6-difluoro-3-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol (PubChem CID 157039487) has the molecular formula C17H25F2NO2 and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-[2-(2,6-difluoro-3-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[2-(2,6-difluoro-3-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol
PubChem CID157039487
Molecular FormulaC17H25F2NO2
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name1-[2-(2,6-difluoro-3-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESCC(C)c1ccc(F)c(CCN2CCC(O)CC2CO)c1F
InChIInChI=1S/C17H25F2NO2/c1-11(2)14-3-4-16(18)15(17(14)19)6-8-20-7-5-13(22)9-12(20)10-21/h3-4,11-13,21-22H,5-10H2,1-2H3
InChIKeyOEDCKNRCXALDEE-UHFFFAOYSA-N
XLogP2.45
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluoro-3-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of 1-[2-(2,6-difluoro-3-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol (CID 157039487) is 1-[2-(2,6-difluoro-3-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for 1-[2-(2,6-difluoro-3-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for 1-[2-(2,6-difluoro-3-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol is CC(C)c1ccc(F)c(CCN2CCC(O)CC2CO)c1F.
What is the InChIKey of 1-[2-(2,6-difluoro-3-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol?
The InChIKey is OEDCKNRCXALDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NO2/c1-11(2)14-3-4-16(18)15(17(14)19)6-8-20-7-5-13(22)9-12(20)10-21/h3-4,11-13,21-22H,5-10H2,1-2H3.
What are the key properties of 1-[2-(2,6-difluoro-3-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol?
1-[2-(2,6-difluoro-3-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol has a molecular weight of 313.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluoro-3-propan-2-ylphenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 157039487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).