2-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one

C8H7F5N2O — CID 118803061

IUPAC2-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one
SMILESNCc1[nH]c(C(F)(F)F)cc(=O)c1C(F)F
InChIInChI=1S/C8H7F5N2O/c9-7(10)6-3(2-14)15-5(1-4(6)16)8(11,12)13/h1,7H,2,14H2,(H,15,16)
InChIKeyQOSCGNDHMAKJHL-UHFFFAOYSA-N
MW242.15 g/mol
LogP1.79
Rot. Bonds2

About 2-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one

2-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 118803061) has the molecular formula C8H7F5N2O and a molecular weight of 242.15 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one
PubChem CID118803061
Molecular FormulaC8H7F5N2O
Molecular Weight242.15 g/mol
Exact Mass242.05
IUPAC Name2-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one
SMILESNCc1[nH]c(C(F)(F)F)cc(=O)c1C(F)F
InChIInChI=1S/C8H7F5N2O/c9-7(10)6-3(2-14)15-5(1-4(6)16)8(11,12)13/h1,7H,2,14H2,(H,15,16)
InChIKeyQOSCGNDHMAKJHL-UHFFFAOYSA-N
XLogP1.79
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 2-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one (CID 118803061) is 2-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one is NCc1[nH]c(C(F)(F)F)cc(=O)c1C(F)F.
What is the InChIKey of 2-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one?
The InChIKey is QOSCGNDHMAKJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5N2O/c9-7(10)6-3(2-14)15-5(1-4(6)16)8(11,12)13/h1,7H,2,14H2,(H,15,16).
What are the key properties of 2-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one?
2-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one has a molecular weight of 242.15 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 118803061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).