4-(aminomethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde

C8H7F3N2O3 — CID 118818590

IUPAC4-(aminomethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
SMILESNCc1cc(=O)[nH]c(OC(F)(F)F)c1C=O
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)16-7-5(3-14)4(2-12)1-6(15)13-7/h1,3H,2,12H2,(H,13,15)
InChIKeyVMHWEJMMSPJYCV-UHFFFAOYSA-N
MW236.15 g/mol
LogP0.54
Rot. Bonds3

About 4-(aminomethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde

4-(aminomethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde (PubChem CID 118818590) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 4-(aminomethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-(aminomethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
PubChem CID118818590
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name4-(aminomethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
SMILESNCc1cc(=O)[nH]c(OC(F)(F)F)c1C=O
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)16-7-5(3-14)4(2-12)1-6(15)13-7/h1,3H,2,12H2,(H,13,15)
InChIKeyVMHWEJMMSPJYCV-UHFFFAOYSA-N
XLogP0.54
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The IUPAC name of 4-(aminomethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde (CID 118818590) is 4-(aminomethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 4-(aminomethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 4-(aminomethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde is NCc1cc(=O)[nH]c(OC(F)(F)F)c1C=O.
What is the InChIKey of 4-(aminomethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The InChIKey is VMHWEJMMSPJYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c9-8(10,11)16-7-5(3-14)4(2-12)1-6(15)13-7/h1,3H,2,12H2,(H,13,15).
What are the key properties of 4-(aminomethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
4-(aminomethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde has a molecular weight of 236.15 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 118818590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).