1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde

C12H12F3N3O3 — CID 106750152

IUPAC1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2cc(C(F)(F)F)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)11-4-9(10(5-16-11)18(20)21)17-3-1-2-8(6-17)7-19/h4-5,7-8H,1-3,6H2
InChIKeyBFULQGXFRYUMNT-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.42
Rot. Bonds3

About 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde

1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde (PubChem CID 106750152) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde
PubChem CID106750152
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2cc(C(F)(F)F)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)11-4-9(10(5-16-11)18(20)21)17-3-1-2-8(6-17)7-19/h4-5,7-8H,1-3,6H2
InChIKeyBFULQGXFRYUMNT-UHFFFAOYSA-N
XLogP2.42
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde?
The IUPAC name of 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde (CID 106750152) is 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde.
What is the SMILES notation for 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde?
The canonical SMILES for 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde is O=CC1CCCN(c2cc(C(F)(F)F)ncc2[N+](=O)[O-])C1.
What is the InChIKey of 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde?
The InChIKey is BFULQGXFRYUMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c13-12(14,15)11-4-9(10(5-16-11)18(20)21)17-3-1-2-8(6-17)7-19/h4-5,7-8H,1-3,6H2.
What are the key properties of 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde?
1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde has a molecular weight of 303.24 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]piperidine-3-carbaldehyde is sourced from PubChem (CID 106750152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).