2-[1-(12,12,12-trifluorododecyl)piperidin-4-yl]propan-1-ol

C20H38F3NO — CID 67906542

IUPAC2-[1-(12,12,12-trifluorododecyl)piperidin-4-yl]propan-1-ol
SMILESCC(CO)C1CCN(CCCCCCCCCCCC(F)(F)F)CC1
InChIInChI=1S/C20H38F3NO/c1-18(17-25)19-11-15-24(16-12-19)14-10-8-6-4-2-3-5-7-9-13-20(21,22)23/h18-19,25H,2-17H2,1H3
InChIKeyDGOKGKGPAYIZGC-UHFFFAOYSA-N
MW365.52 g/mol
LogP5.79
Rot. Bonds13

About 2-[1-(12,12,12-trifluorododecyl)piperidin-4-yl]propan-1-ol

2-[1-(12,12,12-trifluorododecyl)piperidin-4-yl]propan-1-ol (PubChem CID 67906542) has the molecular formula C20H38F3NO and a molecular weight of 365.52 g/mol. Its IUPAC name is 2-[1-(12,12,12-trifluorododecyl)piperidin-4-yl]propan-1-ol.

Molecular Properties

Compound Name2-[1-(12,12,12-trifluorododecyl)piperidin-4-yl]propan-1-ol
PubChem CID67906542
Molecular FormulaC20H38F3NO
Molecular Weight365.52 g/mol
Exact Mass365.29
IUPAC Name2-[1-(12,12,12-trifluorododecyl)piperidin-4-yl]propan-1-ol
SMILESCC(CO)C1CCN(CCCCCCCCCCCC(F)(F)F)CC1
InChIInChI=1S/C20H38F3NO/c1-18(17-25)19-11-15-24(16-12-19)14-10-8-6-4-2-3-5-7-9-13-20(21,22)23/h18-19,25H,2-17H2,1H3
InChIKeyDGOKGKGPAYIZGC-UHFFFAOYSA-N
XLogP5.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(12,12,12-trifluorododecyl)piperidin-4-yl]propan-1-ol?
The IUPAC name of 2-[1-(12,12,12-trifluorododecyl)piperidin-4-yl]propan-1-ol (CID 67906542) is 2-[1-(12,12,12-trifluorododecyl)piperidin-4-yl]propan-1-ol.
What is the SMILES notation for 2-[1-(12,12,12-trifluorododecyl)piperidin-4-yl]propan-1-ol?
The canonical SMILES for 2-[1-(12,12,12-trifluorododecyl)piperidin-4-yl]propan-1-ol is CC(CO)C1CCN(CCCCCCCCCCCC(F)(F)F)CC1.
What is the InChIKey of 2-[1-(12,12,12-trifluorododecyl)piperidin-4-yl]propan-1-ol?
The InChIKey is DGOKGKGPAYIZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38F3NO/c1-18(17-25)19-11-15-24(16-12-19)14-10-8-6-4-2-3-5-7-9-13-20(21,22)23/h18-19,25H,2-17H2,1H3.
What are the key properties of 2-[1-(12,12,12-trifluorododecyl)piperidin-4-yl]propan-1-ol?
2-[1-(12,12,12-trifluorododecyl)piperidin-4-yl]propan-1-ol has a molecular weight of 365.52 g/mol, XLogP of 5.79, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(12,12,12-trifluorododecyl)piperidin-4-yl]propan-1-ol is sourced from PubChem (CID 67906542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).