5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine

C12H12F3N3O3 — CID 106749479

IUPAC5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NC1CC2CCC1O2
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)11-4-7(9(5-16-11)18(19)20)17-8-3-6-1-2-10(8)21-6/h4-6,8,10H,1-3H2,(H,16,17)
InChIKeyPDFZNPGKQDRHGP-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.74
Rot. Bonds3

About 5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine

5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 106749479) has the molecular formula C12H12F3N3O3 and a molecular weight of 303.24 g/mol. Its IUPAC name is 5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound Name5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine
PubChem CID106749479
Molecular FormulaC12H12F3N3O3
Molecular Weight303.24 g/mol
Exact Mass303.08
IUPAC Name5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine
SMILESO=[N+]([O-])c1cnc(C(F)(F)F)cc1NC1CC2CCC1O2
InChIInChI=1S/C12H12F3N3O3/c13-12(14,15)11-4-7(9(5-16-11)18(19)20)17-8-3-6-1-2-10(8)21-6/h4-6,8,10H,1-3H2,(H,16,17)
InChIKeyPDFZNPGKQDRHGP-UHFFFAOYSA-N
XLogP2.74
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.74
H-Bond Donors ≤ 51
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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Related Compounds

N-cyclohexyl-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748879
N-(2,4-dinitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80611481
N-(4-methyl-3-nitrophenyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80719537
N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748967
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749415
5-nitro-N-[1-(oxolan-3-yl)ethyl]-2-(trifluoromethyl)pyridin-4-amine
CID 106749682
3-bromo-5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)pyridin-4-amine
CID 103878152
N-(2-cyclobutylethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106749604
5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-2-amine
CID 102770953
5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749939
3-[[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 106832611
2-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propane-1,3-diol
CID 106749403

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of 5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine (CID 106749479) is 5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for 5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for 5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine is O=[N+]([O-])c1cnc(C(F)(F)F)cc1NC1CC2CCC1O2.
What is the InChIKey of 5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is PDFZNPGKQDRHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O3/c13-12(14,15)11-4-7(9(5-16-11)18(19)20)17-8-3-6-1-2-10(8)21-6/h4-6,8,10H,1-3H2,(H,16,17).
What are the key properties of 5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine?
5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 303.24 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 106749479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).