N-[3-nitro-5-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine

C12H5F3N8O3 — CID 73253787

IUPACN-[3-nitro-5-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine
SMILESO=[N+]([O-])c1cc(Nc2nc3nonc3n3cnnc23)cc(C(F)(F)F)c1
InChIInChI=1S/C12H5F3N8O3/c13-12(14,15)5-1-6(3-7(2-5)23(24)25)17-8-10-19-16-4-22(10)11-9(18-8)20-26-21-11/h1-4H,(H,17,18,20)
InChIKeyXEUZHXOYQQNGDT-UHFFFAOYSA-N
MW366.22 g/mol
LogP2.33
Rot. Bonds3

About N-[3-nitro-5-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine

N-[3-nitro-5-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine (PubChem CID 73253787) has the molecular formula C12H5F3N8O3 and a molecular weight of 366.22 g/mol. Its IUPAC name is N-[3-nitro-5-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine.

Molecular Properties

Compound NameN-[3-nitro-5-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine
PubChem CID73253787
Molecular FormulaC12H5F3N8O3
Molecular Weight366.22 g/mol
Exact Mass366.04
IUPAC NameN-[3-nitro-5-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine
SMILESO=[N+]([O-])c1cc(Nc2nc3nonc3n3cnnc23)cc(C(F)(F)F)c1
InChIInChI=1S/C12H5F3N8O3/c13-12(14,15)5-1-6(3-7(2-5)23(24)25)17-8-10-19-16-4-22(10)11-9(18-8)20-26-21-11/h1-4H,(H,17,18,20)
InChIKeyXEUZHXOYQQNGDT-UHFFFAOYSA-N
XLogP2.33
TPSA137.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 N-[3-nitro-5-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine?
The IUPAC name of N-[3-nitro-5-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine (CID 73253787) is N-[3-nitro-5-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine.
What is the SMILES notation for N-[3-nitro-5-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine?
The canonical SMILES for N-[3-nitro-5-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine is O=[N+]([O-])c1cc(Nc2nc3nonc3n3cnnc23)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-nitro-5-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine?
The InChIKey is XEUZHXOYQQNGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F3N8O3/c13-12(14,15)5-1-6(3-7(2-5)23(24)25)17-8-10-19-16-4-22(10)11-9(18-8)20-26-21-11/h1-4H,(H,17,18,20).
What are the key properties of N-[3-nitro-5-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine?
N-[3-nitro-5-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine has a molecular weight of 366.22 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-nitro-5-(trifluoromethyl)phenyl]-4-oxa-1,3,5,7,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-8-amine is sourced from PubChem (CID 73253787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).