5-amino-2-(trifluoromethyl)-1H-pyridin-4-one;5-nitro-2-(trifluoromethyl)-1H-pyridin-4-one

C12H8F6N4O4 — CID 161245477

IUPAC5-amino-2-(trifluoromethyl)-1H-pyridin-4-one;5-nitro-2-(trifluoromethyl)-1H-pyridin-4-one
SMILESNc1c[nH]c(C(F)(F)F)cc1=O.O=c1cc(C(F)(F)F)[nH]cc1[N+](=O)[O-]
InChIInChI=1S/C6H3F3N2O3.C6H5F3N2O/c7-6(8,9)5-1-4(12)3(2-10-5)11(13)14;7-6(8,9)5-1-4(12)3(10)2-11-5/h1-2H,(H,10,12);1-2H,10H2,(H,11,12)
InChIKeyVAORPUJUWKHSCD-UHFFFAOYSA-N
MW386.21 g/mol
LogP2.28
Rot. Bonds1

About 5-amino-2-(trifluoromethyl)-1H-pyridin-4-one;5-nitro-2-(trifluoromethyl)-1H-pyridin-4-one

5-amino-2-(trifluoromethyl)-1H-pyridin-4-one;5-nitro-2-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 161245477) has the molecular formula C12H8F6N4O4 and a molecular weight of 386.21 g/mol. Its IUPAC name is 5-amino-2-(trifluoromethyl)-1H-pyridin-4-one;5-nitro-2-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name5-amino-2-(trifluoromethyl)-1H-pyridin-4-one;5-nitro-2-(trifluoromethyl)-1H-pyridin-4-one
PubChem CID161245477
Molecular FormulaC12H8F6N4O4
Molecular Weight386.21 g/mol
Exact Mass386.04
IUPAC Name5-amino-2-(trifluoromethyl)-1H-pyridin-4-one;5-nitro-2-(trifluoromethyl)-1H-pyridin-4-one
SMILESNc1c[nH]c(C(F)(F)F)cc1=O.O=c1cc(C(F)(F)F)[nH]cc1[N+](=O)[O-]
InChIInChI=1S/C6H3F3N2O3.C6H5F3N2O/c7-6(8,9)5-1-4(12)3(2-10-5)11(13)14;7-6(8,9)5-1-4(12)3(10)2-11-5/h1-2H,(H,10,12);1-2H,10H2,(H,11,12)
InChIKeyVAORPUJUWKHSCD-UHFFFAOYSA-N
XLogP2.28
TPSA134.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 5-amino-2-(trifluoromethyl)-1H-pyridin-4-one;5-nitro-2-(trifluoromethyl)-1H-pyridin-4-one?
The IUPAC name of 5-amino-2-(trifluoromethyl)-1H-pyridin-4-one;5-nitro-2-(trifluoromethyl)-1H-pyridin-4-one (CID 161245477) is 5-amino-2-(trifluoromethyl)-1H-pyridin-4-one;5-nitro-2-(trifluoromethyl)-1H-pyridin-4-one.
What is the SMILES notation for 5-amino-2-(trifluoromethyl)-1H-pyridin-4-one;5-nitro-2-(trifluoromethyl)-1H-pyridin-4-one?
The canonical SMILES for 5-amino-2-(trifluoromethyl)-1H-pyridin-4-one;5-nitro-2-(trifluoromethyl)-1H-pyridin-4-one is Nc1c[nH]c(C(F)(F)F)cc1=O.O=c1cc(C(F)(F)F)[nH]cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-2-(trifluoromethyl)-1H-pyridin-4-one;5-nitro-2-(trifluoromethyl)-1H-pyridin-4-one?
The InChIKey is VAORPUJUWKHSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F3N2O3.C6H5F3N2O/c7-6(8,9)5-1-4(12)3(2-10-5)11(13)14;7-6(8,9)5-1-4(12)3(10)2-11-5/h1-2H,(H,10,12);1-2H,10H2,(H,11,12).
What are the key properties of 5-amino-2-(trifluoromethyl)-1H-pyridin-4-one;5-nitro-2-(trifluoromethyl)-1H-pyridin-4-one?
5-amino-2-(trifluoromethyl)-1H-pyridin-4-one;5-nitro-2-(trifluoromethyl)-1H-pyridin-4-one has a molecular weight of 386.21 g/mol, XLogP of 2.28, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(trifluoromethyl)-1H-pyridin-4-one;5-nitro-2-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 161245477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).