1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carbaldehyde

C9H14F3NO2 — CID 63899470

IUPAC1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO2/c10-9(11,12)8(15)5-13-3-1-7(6-14)2-4-13/h6-8,15H,1-5H2
InChIKeyJCLQGGURISEUBS-UHFFFAOYSA-N
MW225.21 g/mol
LogP0.82
Rot. Bonds3

About 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carbaldehyde

1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carbaldehyde (PubChem CID 63899470) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carbaldehyde
PubChem CID63899470
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(CC(O)C(F)(F)F)CC1
InChIInChI=1S/C9H14F3NO2/c10-9(11,12)8(15)5-13-3-1-7(6-14)2-4-13/h6-8,15H,1-5H2
InChIKeyJCLQGGURISEUBS-UHFFFAOYSA-N
XLogP0.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carbaldehyde?
The IUPAC name of 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carbaldehyde (CID 63899470) is 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carbaldehyde is O=CC1CCN(CC(O)C(F)(F)F)CC1.
What is the InChIKey of 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carbaldehyde?
The InChIKey is JCLQGGURISEUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c10-9(11,12)8(15)5-13-3-1-7(6-14)2-4-13/h6-8,15H,1-5H2.
What are the key properties of 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carbaldehyde?
1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carbaldehyde has a molecular weight of 225.21 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carbaldehyde is sourced from PubChem (CID 63899470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).