sodium (E)-N-oxido-1-[4-(trifluoromethyl)phenyl]methanimine

C8H5F3NNaO — CID 23703287

IUPACsodium (E)-N-oxido-1-[4-(trifluoromethyl)phenyl]methanimine
SMILES[Na+].[O-]/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H6F3NO.Na/c9-8(10,11)7-3-1-6(2-4-7)5-12-13;/h1-5,13H;/q;+1/p-1/b12-5+;
InChIKeyVIWVOMKLCNYCIS-NKPNRJPBSA-M
MW211.12 g/mol
LogP-0.37
Rot. Bonds1

About sodium (E)-N-oxido-1-[4-(trifluoromethyl)phenyl]methanimine

sodium (E)-N-oxido-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 23703287) has the molecular formula C8H5F3NNaO and a molecular weight of 211.12 g/mol. Its IUPAC name is sodium (E)-N-oxido-1-[4-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound Namesodium (E)-N-oxido-1-[4-(trifluoromethyl)phenyl]methanimine
PubChem CID23703287
Molecular FormulaC8H5F3NNaO
Molecular Weight211.12 g/mol
Exact Mass211.02
IUPAC Namesodium (E)-N-oxido-1-[4-(trifluoromethyl)phenyl]methanimine
SMILES[Na+].[O-]/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H6F3NO.Na/c9-8(10,11)7-3-1-6(2-4-7)5-12-13;/h1-5,13H;/q;+1/p-1/b12-5+;
InChIKeyVIWVOMKLCNYCIS-NKPNRJPBSA-M
XLogP-0.37
TPSA35.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.12
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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 sodium (E)-N-oxido-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of sodium (E)-N-oxido-1-[4-(trifluoromethyl)phenyl]methanimine (CID 23703287) is sodium (E)-N-oxido-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for sodium (E)-N-oxido-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for sodium (E)-N-oxido-1-[4-(trifluoromethyl)phenyl]methanimine is [Na+].[O-]/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of sodium (E)-N-oxido-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is VIWVOMKLCNYCIS-NKPNRJPBSA-M. The full InChI is InChI=1S/C8H6F3NO.Na/c9-8(10,11)7-3-1-6(2-4-7)5-12-13;/h1-5,13H;/q;+1/p-1/b12-5+;.
What are the key properties of sodium (E)-N-oxido-1-[4-(trifluoromethyl)phenyl]methanimine?
sodium (E)-N-oxido-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 211.12 g/mol, XLogP of -0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-N-oxido-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 23703287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).