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

C8H7F3N2O3 — CID 134665484

IUPAC5-(aminomethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
SMILESNCc1c[nH]c(OC(F)(F)F)c(C=O)c1=O
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)16-7-5(3-14)6(15)4(1-12)2-13-7/h2-3H,1,12H2,(H,13,15)
InChIKeyZHLDXCRVBGUZBB-UHFFFAOYSA-N
MW236.15 g/mol
LogP0.54
Rot. Bonds3

About 5-(aminomethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde

5-(aminomethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde (PubChem CID 134665484) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 5-(aminomethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde.

Molecular Properties

Compound Name5-(aminomethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
PubChem CID134665484
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name5-(aminomethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
SMILESNCc1c[nH]c(OC(F)(F)F)c(C=O)c1=O
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)16-7-5(3-14)6(15)4(1-12)2-13-7/h2-3H,1,12H2,(H,13,15)
InChIKeyZHLDXCRVBGUZBB-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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Related Compounds

5-(chloromethyl)-3-iodo-2-(trifluoromethoxy)-1H-pyridin-4-one
CID 130111278
methyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134659695
3-amino-5-fluoro-2-(trifluoromethoxy)-1H-pyridin-4-one
CID 130909704
5-(aminomethyl)-3-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one
CID 134680634
5-methyl-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-sulfonamide
CID 134680234
5-(fluoromethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
CID 134677290
2-oxo-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridine-4-carbaldehyde
CID 134666235
2-amino-3-(aminomethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one
CID 119023237
methyl 5-(chloromethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134660680
5-(aminomethyl)-6-hydroxy-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 131614035
4-methoxy-6-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
CID 134663845
3-(hydroxymethyl)-5-methoxy-2-(trifluoromethoxy)-1H-pyridin-4-one
CID 118816283

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The IUPAC name of 5-(aminomethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde (CID 134665484) is 5-(aminomethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde.
What is the SMILES notation for 5-(aminomethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The canonical SMILES for 5-(aminomethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde is NCc1c[nH]c(OC(F)(F)F)c(C=O)c1=O.
What is the InChIKey of 5-(aminomethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
The InChIKey is ZHLDXCRVBGUZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c9-8(10,11)16-7-5(3-14)6(15)4(1-12)2-13-7/h2-3H,1,12H2,(H,13,15).
What are the key properties of 5-(aminomethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde?
5-(aminomethyl)-4-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 5-(aminomethyl)-4-oxo-2-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde is sourced from PubChem (CID 134665484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).