1-(2,2,2-trifluoroacetyl)piperidine-4-carbaldehyde

C8H10F3NO2 — CID 45081042

IUPAC1-(2,2,2-trifluoroacetyl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H10F3NO2/c9-8(10,11)7(14)12-3-1-6(5-13)2-4-12/h5-6H,1-4H2
InChIKeySHLBENDDCRQOCL-UHFFFAOYSA-N
MW209.17 g/mol
LogP0.99
Rot. Bonds1

About 1-(2,2,2-trifluoroacetyl)piperidine-4-carbaldehyde

1-(2,2,2-trifluoroacetyl)piperidine-4-carbaldehyde (PubChem CID 45081042) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroacetyl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(2,2,2-trifluoroacetyl)piperidine-4-carbaldehyde
PubChem CID45081042
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Name1-(2,2,2-trifluoroacetyl)piperidine-4-carbaldehyde
SMILESO=CC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C8H10F3NO2/c9-8(10,11)7(14)12-3-1-6(5-13)2-4-12/h5-6H,1-4H2
InChIKeySHLBENDDCRQOCL-UHFFFAOYSA-N
XLogP0.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,2,2-trifluoroacetyl)piperidine-4-carbaldehyde?
The IUPAC name of 1-(2,2,2-trifluoroacetyl)piperidine-4-carbaldehyde (CID 45081042) is 1-(2,2,2-trifluoroacetyl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-(2,2,2-trifluoroacetyl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-(2,2,2-trifluoroacetyl)piperidine-4-carbaldehyde is O=CC1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-(2,2,2-trifluoroacetyl)piperidine-4-carbaldehyde?
The InChIKey is SHLBENDDCRQOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO2/c9-8(10,11)7(14)12-3-1-6(5-13)2-4-12/h5-6H,1-4H2.
What are the key properties of 1-(2,2,2-trifluoroacetyl)piperidine-4-carbaldehyde?
1-(2,2,2-trifluoroacetyl)piperidine-4-carbaldehyde has a molecular weight of 209.17 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroacetyl)piperidine-4-carbaldehyde is sourced from PubChem (CID 45081042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).