4-azido-5-(trifluoromethyl)piperidine-2-carbaldehyde

C7H9F3N4O — CID 139581473

IUPAC4-azido-5-(trifluoromethyl)piperidine-2-carbaldehyde
SMILES[N-]=[N+]=NC1CC(C=O)NCC1C(F)(F)F
InChIInChI=1S/C7H9F3N4O/c8-7(9,10)5-2-12-4(3-15)1-6(5)13-14-11/h3-6,12H,1-2H2
InChIKeyKJXALFZCPQJMGI-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.40
Rot. Bonds2

About 4-azido-5-(trifluoromethyl)piperidine-2-carbaldehyde

4-azido-5-(trifluoromethyl)piperidine-2-carbaldehyde (PubChem CID 139581473) has the molecular formula C7H9F3N4O and a molecular weight of 222.17 g/mol. Its IUPAC name is 4-azido-5-(trifluoromethyl)piperidine-2-carbaldehyde.

Molecular Properties

Compound Name4-azido-5-(trifluoromethyl)piperidine-2-carbaldehyde
PubChem CID139581473
Molecular FormulaC7H9F3N4O
Molecular Weight222.17 g/mol
Exact Mass222.07
IUPAC Name4-azido-5-(trifluoromethyl)piperidine-2-carbaldehyde
SMILES[N-]=[N+]=NC1CC(C=O)NCC1C(F)(F)F
InChIInChI=1S/C7H9F3N4O/c8-7(9,10)5-2-12-4(3-15)1-6(5)13-14-11/h3-6,12H,1-2H2
InChIKeyKJXALFZCPQJMGI-UHFFFAOYSA-N
XLogP1.40
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azido-5-(trifluoromethyl)piperidine-2-carbaldehyde?
The IUPAC name of 4-azido-5-(trifluoromethyl)piperidine-2-carbaldehyde (CID 139581473) is 4-azido-5-(trifluoromethyl)piperidine-2-carbaldehyde.
What is the SMILES notation for 4-azido-5-(trifluoromethyl)piperidine-2-carbaldehyde?
The canonical SMILES for 4-azido-5-(trifluoromethyl)piperidine-2-carbaldehyde is [N-]=[N+]=NC1CC(C=O)NCC1C(F)(F)F.
What is the InChIKey of 4-azido-5-(trifluoromethyl)piperidine-2-carbaldehyde?
The InChIKey is KJXALFZCPQJMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O/c8-7(9,10)5-2-12-4(3-15)1-6(5)13-14-11/h3-6,12H,1-2H2.
What are the key properties of 4-azido-5-(trifluoromethyl)piperidine-2-carbaldehyde?
4-azido-5-(trifluoromethyl)piperidine-2-carbaldehyde has a molecular weight of 222.17 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-5-(trifluoromethyl)piperidine-2-carbaldehyde is sourced from PubChem (CID 139581473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).