2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one

C8H7F5N2O2 — CID 118842428

IUPAC2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESNCc1[nH]cc(C(F)F)c(=O)c1OC(F)(F)F
InChIInChI=1S/C8H7F5N2O2/c9-7(10)3-2-15-4(1-14)6(5(3)16)17-8(11,12)13/h2,7H,1,14H2,(H,15,16)
InChIKeyKTTOYHFUERJHGY-UHFFFAOYSA-N
MW258.15 g/mol
LogP1.67
Rot. Bonds3

About 2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one

2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 118842428) has the molecular formula C8H7F5N2O2 and a molecular weight of 258.15 g/mol. Its IUPAC name is 2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID118842428
Molecular FormulaC8H7F5N2O2
Molecular Weight258.15 g/mol
Exact Mass258.04
IUPAC Name2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESNCc1[nH]cc(C(F)F)c(=O)c1OC(F)(F)F
InChIInChI=1S/C8H7F5N2O2/c9-7(10)3-2-15-4(1-14)6(5(3)16)17-8(11,12)13/h2,7H,1,14H2,(H,15,16)
InChIKeyKTTOYHFUERJHGY-UHFFFAOYSA-N
XLogP1.67
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one (CID 118842428) is 2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one is NCc1[nH]cc(C(F)F)c(=O)c1OC(F)(F)F.
What is the InChIKey of 2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is KTTOYHFUERJHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5N2O2/c9-7(10)3-2-15-4(1-14)6(5(3)16)17-8(11,12)13/h2,7H,1,14H2,(H,15,16).
What are the key properties of 2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one?
2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one has a molecular weight of 258.15 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 118842428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).